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Common name


thiapronil

Formula


C18H11ClN2OS

CAS


77768-58-2

IUPAC name


(2E)-3-(2-chlorophenyl)-3-oxo-2-(4-phenylthiazol-2(3H)-ylidene)propiononitrile

SMILES


c1ccc(cc1)c1cs/c(=C(\C#N)/C(=O)c2ccccc2Cl)/[nH]1

INCHI


InChI=1S/C18H11ClN2OS/c19-15-9-5-4-8-13(15)17(22)14(10-20)18-21-16(11-23-18)12-6-2-1-3-7-12/h1-9,11,21H/b18-14+

Physicochemical Properties

Molecular weight:

338.811

Molar refractivity:

35.393

Num. bonds:

25

Num. double bonds:

2

Num. triple bonds:

1

Num. heavy atoms:

23

Num. nitrogen atom:

2

Num. oxygen atoms:

1

Num. sulphur atoms :

1

Num. P atoms:

0

Num. halogen atoms:

1

Num. H-bond acc:

3

Num. H-bond donors:

1

Complexity of system:

119.05

Lipophilicity

ALogP:

0.967

MLogP:

2.89

XLogP:

6.384

Water Solubility

CLogS:

-5.482

Geometric

PPSA-1:

325.346

PNSA-1:

365.667

RPCS:

0.027

RNCS:

5.56

THSA:

607.487

TPSA:

83.525

RHSA:

0.879

RPSA:

0.121

Electrostatic

RPCG:

0.141

RNCG:

0.222

Flexibility

Num. Rot. bonds:

3

Frac. of Rot. bonds:

0.12

Photostability

Num. arom. bonds:

18

Num. arom. atoms:

17

Num. arom. rings:

3

Num. rings:

3

Topological

topoRadius:

6

topoDiameter:

12

TopoPSA:

84.89
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

0.904

QEI:

0.553

Gau:

5.067