Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 8391GS5G2G
EPA CompTox DTXSID7067164

Structure

InChI Key URVNGLXEYBEJIN-UHFFFAOYSA-N
Smiles CCN1C(=S)SC(=c2ccn(CC)cc2)C1=O
InChI
InChI=1S/C12H14N2OS2/c1-3-13-7-5-9(6-8-13)10-11(15)14(4-2)12(16)17-10/h5-8H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H14N2O1S2
Molecular Weight 266.05
AlogP 2.48
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 23.55
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 25962-08-7
NORMAN SUSDAT
FDA SRS 8391GS5G2G
PubChem 117684
ChemSpider 104759.0