N-[3-(2,4-DICHLOROPHENYL)-5-METHYLISOXAZOL-4-YLCARBONYL]-N'-(4-CHLORO-6-METHOXYPYRIMIDIN-2-YL)THIOUREA

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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 FAAZTHILPSHEEF-UHFFFAOYSA-N
Smiles COc1cc(Cl)nc(NC(=S)NC(=O)c2c(C)onc2c3ccc(Cl)cc3Cl)n1
InChI
InChI=1S/C17H12Cl3N5O3S/c1-7-13(14(25-28-7)9-4-3-8(18)5-10(9)19)15(26)23-17(29)24-16-21-11(20)6-12(22-16)27-2/h3-6H,1-2H3,(H2,21,22,23,24,26,29)

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H12Cl3N5O3S
Molecular Weight 472.73
AlogP 5.78
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 134.26
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 29.0

Cross References

Resources Reference
ChEMBL CHEMBL2272914
PubChem 76312614
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