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Common name


menazon

Formula


C6H12N5O2PS2

CAS


78-57-9

IUPAC name


S-[(4,6-diamino-1,3,5-triazin-2-yl)methyl] O,O-dimethyl phosphorodithioate

SMILES


COP(=S)(OC)SCc1nc(=N)[nH]c(=N)[nH]1

INCHI


InChI=1S/C6H12N5O2PS2/c1-12-14(15,13-2)16-3-4-9-5(7)11-6(8)10-4/h3H2,1-2H3,(H4,7,8,9,10,11)

Physicochemical Properties

Molecular weight:

281.296

Molar refractivity:

64.396

Num. bonds:

16

Num. double bonds:

4

Num. triple bonds:

0

Num. heavy atoms:

16

Num. nitrogen atom:

5

Num. oxygen atoms:

2

Num. sulphur atoms :

2

Num. P atoms:

1

Num. halogen atoms:

0

Num. H-bond acc:

7

Num. H-bond donors:

5

Complexity of system:

16.1

Lipophilicity

ALogP:

-0.459

MLogP:

1.02

XLogP:

-0.684

Water Solubility

CLogS:

-2.373

Geometric

PPSA-1:

PNSA-1:

RPCS:

RNCS:

THSA:

TPSA:

RHSA:

RPSA:

Electrostatic

RPCG:

RNCG:

Flexibility

Num. Rot. bonds:

5

Frac. of Rot. bonds:

0.313

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

0

Num. rings:

1

Topological

topoRadius:

4

topoDiameter:

8

TopoPSA:

176.37
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.231

QEI:

0.159

Gau:

4.098