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Common name


buprofezin

Formula


C16H23N3OS

CAS


953030-84-7

IUPAC name


(Z)-2-[(1,1-dimethylethyl)imino]tetrahydro-3-(1-methylethyl)-5-phenyl-4H-1,3,5-thiadiazin-4-one

SMILES


CC(C)N1/C(=N/C(C)(C)C)/SCN(c2ccccc2)C1=O

INCHI


InChI=1S/C16H23N3OS/c1-12(2)19-14(17-16(3,4)5)21-11-18(15(19)20)13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3/b17-14-

Physicochemical Properties

Molecular weight:

305.438

Molar refractivity:

93.149

Num. bonds:

22

Num. double bonds:

5

Num. triple bonds:

0

Num. heavy atoms:

21

Num. nitrogen atom:

3

Num. oxygen atoms:

1

Num. sulphur atoms :

1

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

3

Num. H-bond donors:

0

Complexity of system:

64.05

Lipophilicity

ALogP:

2.564

MLogP:

2.67

XLogP:

2.433

Water Solubility

CLogS:

-3.196

Geometric

PPSA-1:

PNSA-1:

RPCS:

RNCS:

THSA:

TPSA:

RHSA:

RPSA:

Electrostatic

RPCG:

RNCG:

Flexibility

Num. Rot. bonds:

3

Frac. of Rot. bonds:

0.136

Photostability

Num. arom. bonds:

0

Num. arom. atoms:

0

Num. arom. rings:

1

Num. rings:

2

Topological

topoRadius:

5

topoDiameter:

10

TopoPSA:

61.21
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.693

QEI:

0.823

Gau:

5.838