Keyword(s): Human Metabolites
Molecule Category Free-form
UNII QW24888U5F
EPA CompTox DTXSID2020890

Structure

InChI Key HWGBHCRJGXAGEU-UHFFFAOYSA-N
Smiles Cc1cc(=O)[nH]c(=S)[nH]1
InChI
InChI=1S/C5H6N2OS/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H6N2O1S1
Molecular Weight 142.02
AlogP 0.78
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Polar Surface Area 46.01
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 56-04-2
NORMAN SUSDAT
FDA SRS QW24888U5F
PubChem 667493
ChemSpider 580871.0