N'-(3-(METHYLTHIO)BENZYLIDENE)DODECANEHYDRAZIDE

/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 HWMPMWWZWUBZAD-HEHNFIMWSA-N
Smiles CCCCCCCCCCCC(=O)N\N=C\c1cccc(SC)c1
InChI
InChI=1S/C20H32N2OS/c1-3-4-5-6-7-8-9-10-11-15-20(23)22-21-17-18-13-12-14-19(16-18)24-2/h12-14,16-17H,3-11,15H2,1-2H3,(H,22,23)/b21-17+

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H32N2OS
Molecular Weight 348.55
AlogP 6.33
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 13.0
Polar Surface Area 66.76
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 24.0

Cross References

Resources Reference
ChEMBL CHEMBL2236514
PubChem 76326178
CONTENTS