Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5067637

Structure

InChI Key YLORBLDFYRRZLA-UHFFFAOYSA-N
Smiles O=c1[nH]c(=S)nc2[nH][nH]nc12
InChI
InChI=1S/C4H3N5OS/c10-3-1-2(8-9-7-1)5-4(11)6-3/h(H3,5,6,7,8,9,10,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H3N5O1S1
Molecular Weight 169.01
AlogP -0.26
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Polar Surface Area 87.58
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 31571-52-5
NORMAN SUSDAT
PubChem 3034514
ChemSpider 2298954.0