1-(4-METHYLTHIAZOL-2-YL)-3-PHENETHYLTHIOUREA

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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 ZIPXZWMTOPUETF-UHFFFAOYSA-N
Smiles Cc1csc(NC(=S)NCCc2ccccc2)n1
InChI
InChI=1S/C13H15N3S2/c1-10-9-18-13(15-10)16-12(17)14-8-7-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H2,14,15,16,17)

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H15N3S2
Molecular Weight 277.41
AlogP 3.7
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 CHEMBL254628
PubChem 3001105
SureChEMBL SCHEMBL8885589
ZINC ZINC13744891
CONTENTS