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Common name


tebupirimfos

Formula


C13H23N2O3PS

CAS


96182-53-5

IUPAC name


O-[2-(1,1-dimethylethyl)-5-pyrimidinyl] O-ethyl O-(1-methylethyl) phosphorothioate

SMILES


CCOP(=S)(OC(C)C)Oc1cnc(C(C)(C)C)nc1

INCHI


InChI=1S/C13H23N2O3PS/c1-7-16-19(20,17-10(2)3)18-11-8-14-12(15-9-11)13(4,5)6/h8-10H,7H2,1-6H3

Physicochemical Properties

Molecular weight:

318.372

Molar refractivity:

85.781

Num. bonds:

20

Num. double bonds:

4

Num. triple bonds:

0

Num. heavy atoms:

20

Num. nitrogen atom:

2

Num. oxygen atoms:

3

Num. sulphur atoms :

1

Num. P atoms:

1

Num. halogen atoms:

0

Num. H-bond acc:

4

Num. H-bond donors:

0

Complexity of system:

20.07

Lipophilicity

ALogP:

1.061

MLogP:

2.12

XLogP:

3.186

Water Solubility

CLogS:

-3.598

Geometric

PPSA-1:

650.777

PNSA-1:

157.514

RPCS:

5.05

RNCS:

3.984

THSA:

721.997

TPSA:

86.294

RHSA:

0.893

RPSA:

0.107

Electrostatic

RPCG:

0.183

RNCG:

0.189

Flexibility

Num. Rot. bonds:

7

Frac. of Rot. bonds:

0.35

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

1

Num. rings:

1

Topological

topoRadius:

5

topoDiameter:

10

TopoPSA:

95.37
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.807

QEI:

0.911

Gau:

6.478