Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4069185

Structure

InChI Key NBZBEJOKMAJWOQ-UHFFFAOYSA-N
Smiles Nc1ccccc1SCSc1c(N)cccc1
InChI
InChI=1S/C13H14N2S2/c14-10-5-1-3-7-12(10)16-9-17-13-8-4-2-6-11(13)15/h1-8H,9,14-15H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H14N2S2
Molecular Weight 262.06
AlogP 3.69
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 52.04
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 57491-68-6
NORMAN SUSDAT
PubChem 93685
ChemSpider 82993.0