Keyword(s): Human Metabolites
Molecule Category Free-form
UNII YGT3ZQ6LZP
EPA CompTox DTXSID70176867

Structure

InChI Key RAFAYWADRVMWFA-UHFFFAOYSA-N
Smiles Cc1cc(C)nc(=S)[nH]1
InChI
InChI=1S/C6H8N2S/c1-4-3-5(2)8-6(9)7-4/h3H,1-2H3,(H,7,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H8N2S1
Molecular Weight 140.04
AlogP 1.38
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Polar Surface Area 25.78
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 22325-27-5
NORMAN SUSDAT
FDA SRS YGT3ZQ6LZP
PubChem 673664
ChemSpider 586550.0