RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136526
RefMet name	Disulfiram
Systematic name	N,N-diethyl[(diethylcarbamothioyl)disulfanyl]carbothioamide
Synonyms	PubChem Synonyms
Exact mass	296.050936 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C10H20N2S4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	43112 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C10H20N2S4/c1-5-11(6-2)9(13)15-16-10(14)12(7-3)8-4/h5-8H2,1-4H3
InChIKey	AUZONCFQVSMFAP-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCN(CC)C(=S)SSC(=S)N(CC)CC Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic nitrogen compounds
Main Class	Organic thiocarbonic acid derivatives
Sub Class	Organic thiocarbonic acid derivatives
Distribution of Disulfiram in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Disulfiram
External Links
Pubchem CID	3117
ChEBI ID	4659
KEGG ID	C01692
HMDB ID	HMDB0014960
Chemspider ID	3005
MetaCyc ID	DISULFIRAM
EPA CompTox	DTXCID101322
Spectral data for Disulfiram standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)