1-(4-ETHYL-THIAZOL-2-YL)-3-PHENETHYL-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 SMLAKAQKPKAWNV-UHFFFAOYSA-N
Smiles CCc1csc(NC(=S)NCCc2ccccc2)n1
InChI
InChI=1S/C14H17N3S2/c1-2-12-10-19-14(16-12)17-13(18)15-9-8-11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3,(H2,15,16,17,18)

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H17N3S2
Molecular Weight 291.43
AlogP 4.36
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 97.28
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 19.0

Cross References

Resources Reference
ChEMBL CHEMBL254836
PubChem 3001106
SureChEMBL SCHEMBL10085259
CONTENTS