1-[2-(2-CHLORO-PHENYL)-ETHYL]-3-THIAZOL-2-YL-THIOUREA

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Synonyms
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 KRROCUPDKUFLSH-UHFFFAOYSA-N
Smiles Clc1ccccc1CCNC(=S)Nc2nccs2
InChI
InChI=1S/C12H12ClN3S2/c13-10-4-2-1-3-9(10)5-6-14-11(17)16-12-15-7-8-18-12/h1-4,7-8H,5-6H2,(H2,14,15,16,17)

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H12ClN3S2
Molecular Weight 297.83
AlogP 4.08
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 97.28
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 18.0

Cross References

Resources Reference
ChEMBL CHEMBL102957
PubChem 3001171
SureChEMBL SCHEMBL6953553
CONTENTS