Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6068018

Structure

InChI Key UYPCZQJGNPASBR-UHFFFAOYSA-N
Smiles CCN1C(=O)CN(C1=S)c1ccccc1
InChI
InChI=1S/C11H12N2OS/c1-2-12-10(14)8-13(11(12)15)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H12N2O1S1
Molecular Weight 220.07
AlogP 1.64
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 23.55
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 37021-14-0
NORMAN SUSDAT
PubChem 169847
ChemSpider 148534.0