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 RLQLEQGVJJYLFS-UHFFFAOYSA-N
Smiles Cn1nc2CCCc2c1C(=O)SCc3ccc(cc3)C(C)(C)C
InChI
InChI=1S/C19H24N2OS/c1-19(2,3)14-10-8-13(9-11-14)12-23-18(22)17-15-6-5-7-16(15)20-21(17)4/h8-11H,5-7,12H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H24N2OS
Molecular Weight 328.47
AlogP 5.23
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 5.0
Polar Surface Area 60.19
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 23.0
Assay Description Organism Bioactivity Reference
Acaricidal activity against Tetranychus urticae (two-spotted spider mite) infested kidney bean leaf assessed as mortality at 50 ppm after 5 days Tetranychus urticae 0.0 %
Acaricidal activity against Tetranychus urticae (two-spotted spider mite) infested kidney bean leaf assessed as mortality at 200 ppm after 5 days Tetranychus urticae 0.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2287585
PubChem 14536091