Responsive image

Common name


asomate

Formula


C9H18AsN3S6

CAS


3586-60-5

IUPAC name


3-[[(dimethylamino)thioxomethyl]thio]-N,N,6-trimethyl-1,5-dithioxo-2,4-dithia-6-aza-3-arsaheptan-1-amineformerly:N,N-dimethylcarbamodithioic acid tris(anhydrosulfide) with arsenotrithious acid

SMILES


CN(C)C(=S)S[As](SC(=S)N(C)C)SC(=S)N(C)C

INCHI


InChI=1S/C9H18AsN3S6/c1-11(2)7(14)17-10(18-8(15)12(3)4)19-9(16)13(5)6/h1-6H3

Physicochemical Properties

Molecular weight:

434.904

Molar refractivity:

103.861

Num. bonds:

18

Num. double bonds:

3

Num. triple bonds:

0

Num. heavy atoms:

19

Num. nitrogen atom:

3

Num. oxygen atoms:

0

Num. sulphur atoms :

6

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

3

Num. H-bond donors:

0

Complexity of system:

18.1

Lipophilicity

ALogP:

4.734

MLogP:

1.35

XLogP:

2.322

Water Solubility

CLogS:

-1.153

Geometric

PPSA-1:

393.69

PNSA-1:

270.957

RPCS:

17.368

RNCS:

5.752

THSA:

574.034

TPSA:

90.613

RHSA:

0.864

RPSA:

0.136

Electrostatic

RPCG:

0.955

RNCG:

0.305

Flexibility

Num. Rot. bonds: 9

9

Frac. of Rot. bonds:

0.5

AgroPAD

Photostability

Num. arom. bonds:

0

Num. arom. atoms:

0

Num. arom. rings:

0

Num. rings:

0

Topological

topoRadius:

4

topoDiameter:

8

TopoPSA:

181.89
Responsive image

Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.027

QEF:

0.364

Gau:

5.06159