Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 0VP6I0FY3O
EPA CompTox DTXSID8061395

Structure

InChI Key QCAWOHUJKPKOMD-UHFFFAOYSA-N
Smiles Nc1cc(N)nc(=S)[nH]1
InChI
InChI=1S/C4H6N4S/c5-2-1-3(6)8-4(9)7-2/h1H,(H5,5,6,7,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H6N4S1
Molecular Weight 142.03
AlogP -0.24
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 4.0
Polar Surface Area 78.55
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 1004-39-3
NORMAN SUSDAT
FDA SRS 0VP6I0FY3O
PubChem 1201482
ChemSpider 1013283.0