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Common name


clothianidin

Formula


C6H8ClN5O2S

CAS


210880-92-5 (formerly 205510-53-8)

IUPAC name


[C(E)]-N-[(2-chloro-5-thiazolyl)methyl]-N'-methyl-N''-nitroguanidine

SMILES


CN/C(=N\N(=O)=O)/NCc1cnc(Cl)s1

INCHI


InChI=1/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)/f/h8,10H/b11-6+
Standard InChIKey (no stereo):
InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)

Physicochemical Properties

Molecular weight:

249.678

Molar refractivity:

54.267

Num. bonds:

15

Num. double bonds:

4

Num. triple bonds:

0

Num. heavy atoms:

15

Num. nitrogen atom:

5

Num. oxygen atoms:

2

Num. sulphur atoms :

1

Num. P atoms:

0

Num. halogen atoms:

1

Num. H-bond acc:

4

Num. H-bond donors:

2

Complexity of system:

15.09

Lipophilicity

ALogP:

0.542

MLogP:

1.13

XLogP:

0.98

Water Solubility

CLogS:

-2.613

Geometric

PPSA-1:

PNSA-1:

RPCS:

RNCS:

THSA:

TPSA:

RHSA:

RPSA:

Electrostatic

RPCG:

RNCG:

Flexibility

Num. Rot. bonds:

5

Frac. of Rot. bonds:

0.333

Photostability

Num. arom. bonds:

5

Num. arom. atoms:

5

Num. arom. rings:

1

Num. rings:

1

Topological

topoRadius:

5

topoDiameter:

9

TopoPSA:

120.69
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.284

QEI:

0.598

Gau:

5.376