Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	54592
Common Name:	Thioacetamide
Systematic Name:	ethanethioamide
RefMet Name:	Thioacetamide
Synonyms:	Acetothioamide; TAA; Thiacetamide; Thioacetimidic acid; Thioactamide; acetic acid thioamide; methylthioamide [PubChem Synonyms]
Exact Mass:	75.0143 (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:	C2H5NS
InChIKey:	YUKQRDCYNOVPGJ-UHFFFAOYSA-N
ClassyFire superclass:	Organosulfur compounds [C0000004]
ClassyFire class:	Thioamides [C0000510]
ClassyFire subclass:	Thioamides [C0000510]
ClassyFire direct parent:	Aliphatic acyclic compounds
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC(=S)N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	2723949
CHEBI ID:	32497
HMDB ID:	HMDB0258996
BMRB ID:	bmse000781
NP-MRD ID(NMR):	NP0002918
EPA CompTox DB:	DTXCID901340
Plant Metabolite Hub(Pmhub):	MS000027073

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