Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20229473

Structure

InChI Key KLEVLAOKPYVALO-UHFFFAOYSA-N
Smiles COc1nc(=O)[nH]c(=S)s1
InChI
InChI=1S/C4H4N2O2S2/c1-8-3-5-2(7)6-4(9)10-3/h1H3,(H,6,7,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H4N2O2S2
Molecular Weight 175.97
AlogP 0.98
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 55.24
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 78972-51-7
NORMAN SUSDAT
PubChem 11970653
ChemSpider 10144036.0