N-BENZYL-4-(4-(3-(3-(TRIFLUOROMETHYL)PHENYL)THIOUREIDO)PHENYLTHIO)PICOLINAMIDE

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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 XRYTUIVYYZJDGF-UHFFFAOYSA-N
Smiles FC(F)(F)c1cccc(NC(=S)Nc2ccc(Sc3ccnc(c3)C(=O)NCc4ccccc4)cc2)c1
InChI
InChI=1S/C27H21F3N4OS2/c28-27(29,30)19-7-4-8-21(15-19)34-26(36)33-20-9-11-22(12-10-20)37-23-13-14-31-24(16-23)25(35)32-17-18-5-2-1-3-6-18/h1-16H,17H2,(H,32,35)(H2,33,34,36)

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H21F3N4OS2
Molecular Weight 538.61
AlogP 7.5
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 10.0
Polar Surface Area 123.44
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 37.0

Cross References

Resources Reference
ChEMBL CHEMBL2299160
PubChem 71482357
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