Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50997097

Structure

InChI Key KORHRZLLIUEBSB-UHFFFAOYSA-N
Smiles N=1C(=CSC1N(CC)CC)C=2C=CC=CC2
InChI
InChI=1/C13H16N2S/c1-3-15(4-2)13-14-12(10-16-13)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H16N2S
Molecular Weight 232.1
AlogP 3.66
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 16.13
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 75654-98-7
NORMAN SUSDAT
PubChem 3018611