UCSF

ZINC01529266

Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2004 16 No

CAS Numbers: 29943-42-8 , 97-77-8 , [97-77-8]

Other Names:

(diethylamino){[(diethylamino)thioxomethyl]disulfanyl}methane-1-thione

1,1',1'',1'''-[disulfanediylbis(carbonothioylnitrilo)]tetraethane

1,1',1'',1'''-[dithiobis(carbonothioylnitrilo)]tetraethane; 1,1'-dithiobis(N,N-diethylthioformamide); AI3-27340; ANTABUSE; Abstenisil; Abstensil; Abstensyl (Argentina); Abstinyl; Accel TET; Accel TET-R; Alcophobin; Antab use; Antabus; Antadix; Antaenyl; A

1,1',1'',1'''-{Disulfanediylbis[(thioxomethylene)-nitrilo]}tetraethane

1,1',1'',1'''-{disulfanediylbis[(thioxomethylene)nitrilo]}tetraethane

1,1'-dithiobis(N,N-diethylthioformamide); Antabuse (TN); Disulfiram; N,N,N',N'-tetraethylthiuram disulfide; bis(diethylthiocarbamoyl) disulfide; tetraethylthioperoxydicarbonic diamide; tetraethylthiuram disulfide; tetraethylthiuram disulphide

11078-22-1

155-01-1

4-Oxotetrahydropyran

86720_ALDRICH

86720_FLUKA

97-77-8

97-77-8; alcophobin; antabuse; anticol; bis-(diethylthiocarbamoyl)disulfide; dicupral; disulfiram; esperal; ethyldithiurame; tetraethylthiuram disulfide; teturam

97-77-8; Antabuse (TN); D00131; Disulfiram (JP16/USP/INN)

97-77-8; C01692; Disulfiram; Tetraethylthiuram disulfide

97-77-8; Disulfiram; Prestwick_182

AB00051976

Abstenisil

Abstensil

Abstinil

Abstinyl

AC1L1F7H

AC1Q2YXI

Accel Tet

Accel Tet-R

AI3-27340

AKOS000120201

Akrochem Tetd

Alcophobin

Alk-Aubs

Ancazide Et

Antab use

Antabus

Antabuse

Antabuse (TN)

Antabuse, Antabus

Antadix

Antaenyl

Antaethan

Antaethyl

Antaetil

Antalcol

Antetan

Antethyl

Antetil

Anteyl

Anthethyl

Anti-Ethyl

Antiaethan

Anticol

Antietanol

Antiethanol

Antietil

Antikol

Antivitium

Antivitium (Spain)

ARONIS24121

Aversan

Averzan

B0479

BAN

Bis(diethylthiocarbamoyl) disulfide; CPD000059171; SAM001247028; TETRAETHYLTHIURAM DISULFIDE

Bonibal

BPBio1_000060

BRD-K32744045-001-05-6

BSPBio_000054

BSPBio_001930

C01692

C10H20N2S4

CAS-97-77-8

CCRIS 582

CHEBI:4659

CHEMBL964

CID3117

Contralin

Contrapot

CPD000059171

CPD000059171; SAM001247028; TETRAETHYLTHIURAM DISULFIDE

CPD000059171; TETRAETHYLTHIURAM DISULFIDE; 97-77-8

Cronetal

D00131

D004221

DAP000012

DB00822

Dicupral

diethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate

Disetil

Disulfan

DISULFANEDIYLBISTHIOXOMETHYLENENITRILOTETRAETHAN

Disulfiram (Antabuse)

Disulfiram (FDA

Disulfirame

Disulfirame [DCIT]

Disulfiramo

Disulfiramum

Disulfirm

Disulfram

Disulfuram

Disulfuram;Disulphuram;Dupon 4472;Dupont Fungicide 4472;TATD;TETD;Tetraethylthioperoxydicarbonic Diamide;Tetraethylthiram Disulfide;Tetraethylthiram Disulphide;Tetraethylthiuram;Tetraethylthiuram Disulfide;Tetraethylthiuram Disulphide;Tetraethylthiuram Su

Disulphuram

Dupon 4472

Dupon 4472;Dupont Fungicide 4472;Disulfuram;Disulphuram;TATD;TETD;Tetraethylthioperoxydicarbonic Diamide;Tetraethylthiram Disulfide;Tetraethylthiram Disulphide;Tetraethylthiuram;Tetraethylthiuram Disulfide;Tetraethylthiuram Disulphide;Tetraethylthiuram Su

Dupont Fungicide 4472

EINECS 202-607-8

Ekagom Dtet

Ekagom Teds

Ekagom Tetds

Ekaland Tetd

ENT 27,340

Ephorran

Espenal

Esperal

Esperal [France]

Eta bus

Etabus

ethane, 1,1',1'',1'''-[dithiobis[(thioxomethylene)nitrilo]]tetrakis-

Ethyl Thiram

Ethyl Thiudad

Ethyl Thiurad

Ethyl Tuads

Ethyl Tuads Rodform

Ethyl Tuex

Ethyldithiourame

Ethyldithiurame

Etyl Tuex

EU-0101164

Exhoran

Exhorran

Gababentin

HMS1568C16

HMS1920I16

HMS2051M17

HMS2090C18

HMS2091O22

Hoca

HSDB 3317

INN

JAN

KBio2_001490

KBio2_004058

KBio2_006626

KBio3_001150

KBioGR_000895

KBioSS_001490

Krotenal

Lopac-T-1132

Lopac0_001164

LS-2031

MFCD00009048

MLS000069818

MLS000758264

MLS001076475

MolPort-001-792-519

N,N-diethyl(diethylcarbamothioyl)disulfanylcarbothioamide

N,N-diethylcarbamodithioic acid [[diethylamino(sulfanylidene)methyl]thio] ester

N,N-diethyl[(diethylcarbamothioyl)disulfanyl]carbothioamide

NCGC00016000-01

NCGC00016000-02

NCGC00016000-03

NCGC00016000-09

NCGC00094423-01

NCGC00094423-02

NCGC00094423-03

NCGC00094423-05

NCGC00094423-06

NCGC00094423-07

nchembio.559-comp2

NCI-C02959

Nocbin

Nocceler

Nocceler Tet

Nocceler Tet-G

Noxal

Noxal (VAN)

NSC 190940

NSC 25953

NSC-25953

NSC25953

Perkacit Tetd

Perkait Tetd

Prestwick0_000097

Prestwick1_000097

Prestwick2_000097

Prestwick3_000097

Prestwick_182

Refusal

Ro-Sulfiram

Ro-Sulfram-500 (USA)

Robac TET

S00294

S1680_Selleck

SAM001247028

Sanceler Tet

Sanceler Tet-G

SBB058706

SMR000059171

Soxinol Tet

SPBio_001191

SPBio_001993

SPECTRUM1500262

Spectrum2_001176

Spectrum3_000405

Spectrum4_000228

Spectrum5_001590

Spectrum_001010

STL069539

Stopaethyl

Stopethyl

Stopety

Stopetyl

Super Rodiatox

T 1132

T1132_SIGMA

TATD

Tenurid

Tenutex

tet raethylthiuram

TETD

Tetidis

Tetradin

Tetradine

Tetraethylthioperoxydicarbonic Diamide

Tetraethylthiram Disulfide

Tetraethylthiram Disulphide

Tetraethylthiuram

Tetraethylthiuram disulfide

Tetraethylthiuram disulfide |

Tetraethylthiuram disulfide, 97%

Tetraethylthiuram Disulphide

Tetraethylthiuram Sulfide

Tetraethylthiuran Disulfide

Tetraetil

Tetrahydro-4h-pyran-4-one, 98%+

Teturam

Teturamin

Thiocid

Thiophos

Thioscabin

Thireranide

Thiuram E

Thiuranide

Tillram

Tiuram

TTD

TTS

TTS X

Tuads, ethyl

UNII-TR3MLJ1UAI

UPCMLD-DP090

UPCMLD-DP090:001

Usaf B-33

USP)

WLN: 2N2 & YUS & S 2

ZINC01529266

[(diethylcarbamothioyl)disulfanyl]-N,N-diethylcarbothioamide

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.71 10.59 -14.87 0 2 0 6 296.552 9

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.26e-02 g/l DrugBank-approved
Boiling_Point 117?/17mm Alfa-Aesar
Boiling_Point 117°/17mm Alfa-Aesar
Melting_Point 69-72? Alfa-Aesar
Melting_Point 69-72° Alfa-Aesar
MP 70 TCI
Mp [°C] 70 - 74 Acros Organics
MP 71 - 72 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks
Therapy alcohol antagonist SMDC Iconix
Indications antidependency KeyOrganics Bioactives
Indications antidependency, fungicide KeyOrganics Bioactives
Tertiary Category ATPase Tocris
Secondary Category ATPases/GTPases Tocris
Primary Category Enzymes Tocris
Patent Database Links EP0976706; EP1238988; EP1649857; EP1749525; US2005020585; US2005026963; US2005065340; US2005085514; US2005124675; US2005153986; US2005240021; US2006122219; US2006154929; US2006173064; US2006193926; US2006194807; US2007203073; US2007208134; US2007213338; U ChEBI
H phrase H317: May cause an allergic skin reaction Acros Organics
Biological Description Inhibitor of aldehyde dehydrogenase that displays antialcoholism activity. Shown to reversibly stimulate Ca2+-ATPase activity and inhibit V-ATPase (EC50 = 26 ?M). Also inhibits expression of MMP-2 and MMP-9 and displays anti-invasive activity. Tocris
Warnings IRRITANT Matrix Scientific
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Tocris Cookson Ltd.; NCC_SUPPLIER_STRUCTURE_ID : 100320 NIH Clinical Collection via PubChem
Target Others Selleck Chemicals
P phrase P280: Wear eye protection/face protection Acros Organics
R phrase R22: Harmful if swallowed. Acros Organics
Primary Action Reversibly stimulates SERCA Ca2+-ATPase; displays a range of other activities Tocris
S phrase S24: Avoid contact with skin. Acros Organics
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Tocris Bioscience; SUPPLIER_STRUCTURE_ID: 100320 NIH Clinical Collection via PubChem
Solubility Soluble to 20 mM in DMSO and to 100 mM in ethanol Tocris
Hazard XN: Harmful Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MGLL-6-E Monoglyceride Lipase (cluster #6 Of 7), Eukaryotic Eukaryotes 1259 0.52 Binding ≤ 10μM
TRPA1-6-E Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #6 Of 6), Eukaryotic Eukaryotes 3000 0.48 Functional ≤ 10μM
Z50425-13-O Plasmodium Falciparum (cluster #13 Of 22), Other Other 3981 0.47 Functional ≤ 10μM
Z50607-5-O Human Immunodeficiency Virus 1 (cluster #5 Of 10), Other Other 3 0.75 Functional ≤ 10μM
Z80076-2-O CEM-SS (T-cell Leukemia) (cluster #2 Of 5), Other Other 3900 0.47 Functional ≤ 10μM
Z80224-3-O MCF7 (Breast Carcinoma Cells) (cluster #3 Of 14), Other Other 100 0.61 Functional ≤ 10μM
Z80712-3-O T47D (Breast Carcinoma Cells) (cluster #3 Of 7), Other Other 170 0.59 Functional ≤ 10μM
Z81252-5-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #5 Of 11), Other Other 320 0.57 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MGLL_HUMAN Q99685 Monoglyceride Lipase, Human 1258.92541 0.52 Binding ≤ 10μM
Z80076 Z80076 CEM-SS (T-cell Leukemia) 3900 0.47 Functional ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 3.2 0.74 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 100 0.61 Functional ≤ 10μM
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 320 0.57 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 10000 0.44 Functional ≤ 10μM
Z80712 Z80712 T47D (Breast Carcinoma Cells) 170 0.59 Functional ≤ 10μM
TRPA1_HUMAN O75762 Transient Receptor Potential Cation Channel Subfamily A Member 1, Human 3000 0.48 Functional ≤ 10μM

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.