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Common name


thiocyclam

Formula


C5H11NS3

CAS


31895-21-3

IUPAC name


N,N-dimethyl-1,2,3-trithian-5-amine

SMILES


CN(C)C1CSSSC1

INCHI


InChI=1S/C5H11NS3/c1-6(2)5-3-7-9-8-4-5/h5H,3-4H2,1-2H3

Physicochemical Properties

Molecular weight:

181.343

Molar refractivity:

47.596

Num. bonds:

9

Num. double bonds:

0

Num. triple bonds:

0

Num. heavy atoms:

9

Num. nitrogen atom:

1

Num. oxygen atoms:

0

Num. sulphur atoms :

3

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

0

Num. H-bond donors:

1

Complexity of system:

9.04

Lipophilicity

ALogP:

0.505

MLogP:

1.57

XLogP:

1.212

Water Solubility

CLogS:

-0.922

Geometric

PPSA-1:

237.77

PNSA-1:

216.634

RPCS:

3.164

RNCS:

0.951

THSA:

452.814

TPSA:

1.59

RHSA:

0.996

RPSA:

0.004

Electrostatic

RPCG:

0.178

RNCG:

0.598

Flexibility

Num. Rot. bonds:

1

Frac. of Rot. bonds:

0.111

Photostability

Num. arom. bonds:

0

Num. arom. atoms:

0

Num. arom. rings:

0

Num. rings:

1

Topological

topoRadius:

3

topoDiameter:

5

TopoPSA:

80.34
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

2.747

QEI:

0.485

Gau:

3.661