Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42886
Common Name:	Propylthiouracil
Systematic Name:	6-propyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
RefMet Name:	Propylthiouracil
Synonyms:	[PubChem Synonyms]
Exact Mass:	170.0514 (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:	C7H10N2OS
InChIKey:	KNAHARQHSZJURB-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Diazines [C0001346]
ClassyFire subclass:	Pyrimidines and pyrimidine derivatives [C0000075]
ClassyFire direct parent:	Pyrimidones [C0000291]
MoNA MS spectra:	View MS spectra
SMILES:	CCCc1cc(=O)[nH]c(=S)[nH]1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	657298
CHEBI ID:	8502
HMDB ID:	HMDB0014690
KEGG ID:	C07569
Chemspider ID:	571424
MetaCyc ID:	CPD-11429
Plant Metabolite Hub(Pmhub):	MS000002547

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