Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	53475
Common Name:	Thiram
Systematic Name:	[disulfanediylbis(carbonothioylnitrilo)]tetramethane
Synonyms:	Bis(dimethyl-thiocarbamoyl)-disulfid; N,N'-(dithiodicarbonothioyl)bis(N-methylmethanamine); N,N-tetramethylthiuram disulfide; TMTD; Tetramethyl-thiram disulfid; Tetramethylthioperoxydicarbonic diamide; Thiram; [Me2NC(S)S]2; alpha,alpha'-dithiobis(dimethylthio)formamide; bis((dimethylamino)carbonothioyl) disulfide; bis(dimethyl thiocarbamoyl)disulfide; bis(dimethylthiocarbamoyl) disulfide; disulfure de tetramethylthiourame; tetramethylenethiuram disulfide; tetramethylthiuram disulfide; tetramethylthiurane disulfide; tetrathiuram disulfide; thiuram [PubChem Synonyms]
Exact Mass:	239.9883 (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-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C6H12N2S4
InChIKey:	KUAZQDVKQLNFPE-UHFFFAOYSA-N
ClassyFire superclass:	Organic nitrogen compounds
ClassyFire class:	Organonitrogen compounds
ClassyFire subclass:	Amines
ClassyFire direct parent:	Thiuram disulfides
Massbank MS spectra:	View MS spectra
SMILES:	CN(C)C(=S)SSC(=S)N(C)C
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5455
CHEBI ID:	9495
HMDB ID:	HMDB0259039
BMRB ID:	bmse000928
EPA CompTox DB:	DTXCID401332
Plant Metabolite Hub(Pmhub):	MS000000691

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.