1-(NAPHTHA[1,2-D]THIAZOL-2-YL)-3-P-TOLYLUREA

/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 IBDMVJQKKYZMNR-UHFFFAOYSA-N
Smiles Cc1ccc(NC(=O)Nc2nc3c(ccc4ccccc34)s2)cc1
InChI
InChI=1S/C19H15N3OS/c1-12-6-9-14(10-7-12)20-18(23)22-19-21-17-15-5-3-2-4-13(15)8-11-16(17)24-19/h2-11H,1H3,(H2,20,21,22,23)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H15N3OS
Molecular Weight 333.41
AlogP 4.54
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 82.26
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 24.0

Cross References

Resources Reference
ChEMBL CHEMBL2263020
PubChem 76323113
CONTENTS