Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 6EE7260GUN
EPA CompTox DTXSID9060948

Structure

InChI Key JDXKTOBMLZLCSB-UHFFFAOYSA-N
Smiles NC(=S)NNc1ccccc1
InChI
InChI=1S/C7H9N3S/c8-7(11)10-9-6-4-2-1-3-5-6/h1-5,9H,(H3,8,10,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H9N3S1
Molecular Weight 167.05
AlogP 1.47
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 47.91
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 645-48-7
NORMAN SUSDAT
FDA SRS 6EE7260GUN
PubChem 2781094
ChemSpider 2061282.0