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Common name


thiacloprid

Formula


C10H9ClN4S

CAS


111988-49-9

IUPAC name


(Z)-[3-[(6-chloro-3-pyridinyl)methyl]-2-thiazolidinylidene]cyanamide

SMILES


c1cc(Cl)ncc1CN1CCS/C/1=N\C#N

INCHI


InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2/b14-10-

Physicochemical Properties

Molecular weight:

252.723

Molar refractivity:

68.236

Num. bonds:

17

Num. double bonds:

4

Num. triple bonds:

1

Num. heavy atoms:

16

Num. nitrogen atom:

4

Num. oxygen atoms:

0

Num. sulphur atoms :

1

Num. P atoms:

0

Num. halogen atoms:

1

Num. H-bond acc:

4

Num. H-bond donors:

1

Complexity of system:

49.06

Lipophilicity

ALogP:

0.88

MLogP:

1.9

XLogP:

0.963

Water Solubility

CLogS:

-2.993

Geometric

PPSA-1:

PNSA-1:

RPCS:

RNCS:

THSA:

TPSA:

RHSA:

RPSA:

Electrostatic

RPCG:

RNCG:

Flexibility

Num. Rot. bonds:

2

Frac. of Rot. bonds:

0.118

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

1

Num. rings:

2

Topological

topoRadius:

5

topoDiameter:

10

TopoPSA:

77.58
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.177

QEI:

0.63

Gau:

4.545