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Common name


diafenthiuron

Formula


C23H32N2OS

CAS


80060-09-9

IUPAC name


N-[2,6-bis(1-methylethyl)-4-phenoxyphenyl]-N'-(1,1-dimethylethyl)thiourea

SMILES


CC(C)c1cc(cc(C(C)C)c1N=C(NC(C)(C)C)S)Oc1ccccc1

INCHI


InChI=1S/C23H32N2OS/c1-15(2)19-13-18(26-17-11-9-8-10-12-17)14-20(16(3)4)21(19)24-22(27)25-23(5,6)7/h8-16H,1-7H3,(H2,24,25,27)

Physicochemical Properties

Molecular weight:

384.578

Molar refractivity:

125.043

Num. bonds:

28

Num. double bonds:

7

Num. triple bonds:

0

Num. heavy atoms:

27

Num. nitrogen atom:

2

Num. oxygen atoms:

1

Num. sulphur atoms :

1

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

2

Num. H-bond donors:

1

Complexity of system:

82.04

Lipophilicity

ALogP:

3.372

MLogP:

3.55

XLogP:

5.544

Water Solubility

CLogS:

-6.642

Geometric

PPSA-1:

482.082

PNSA-1:

197.291

RPCS:

0.157

RNCS:

4.178

THSA:

643.268

TPSA:

38.492

RHSA:

0.947

RPSA:

0.053

Electrostatic

RPCG:

0.084

RNCG:

0.193

Flexibility

Num. Rot. bonds:

8

Frac. of Rot. bonds:

0.286

Photostability

Num. arom. bonds:

12

Num. arom. atoms:

12

Num. arom. rings:

2

Num. rings:

2

Topological

topoRadius:

7

topoDiameter:

13

TopoPSA:

65.38
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.226

QEI:

0.652

Gau:

5.62