Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID3067657

Structure

InChI Key FCLYDLWAESRMLT-UHFFFAOYSA-N
Smiles CCN1C(=S)SC(=c2ccn(CCO)cc2)C1=O
InChI
InChI=1S/C12H14N2O2S2/c1-2-14-11(16)10(18-12(14)17)9-3-5-13(6-4-9)7-8-15/h3-6,15H,2,7-8H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H14N2O2S2
Molecular Weight 282.05
AlogP 1.46
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 43.78
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 32112-80-4
NORMAN SUSDAT
PubChem 169405
ChemSpider 148156.0