S-ETHYLAZEPINE-1-CARBOTHIOATE

/static/temp/default.svg Search structure
Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key NJJQUPDAFCELJN-UHFFFAOYSA-N
Smiles CCSC(=O)N1C=CC=CC=C1
InChI
InChI=1S/C9H11NOS/c1-2-12-9(11)10-7-5-3-4-6-8-10/h3-8H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H11NOS
Molecular Weight 181.25
AlogP 1.29
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 45.61
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 12.0

Cross References

Resources Reference
ChEMBL CHEMBL2287460
PubChem 20134636
SureChEMBL SCHEMBL8802189
CONTENTS