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Common name


milneb

Formula


C12H22N4S4

CAS


3773-49-7

IUPAC name


4,4',6,6'-tetramethyl-3,3'-ethylenedi-1,3,5-thiadiazinane-2-thione

SMILES


CC1NC(C)SC(=S)N1CCN1C(C)NC(C)SC1=S

INCHI


InChI=1S/C12H22N4S4/c1-7-13-9(3)19-11(17)15(7)5-6-16-8(2)14-10(4)20-12(16)18/h7-10,13-14H,5-6H2,1-4H3

Physicochemical Properties

Molecular weight:

352.088

Molar refractivity:

89.702

Num. bonds:

21

Num. double bonds:

2

Num. triple bonds:

0

Num. heavy atoms:

20

Num. nitrogen atom:

4

Num. oxygen atoms:

0

Num. sulphur atoms :

4

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

2

Num. H-bond donors:

2

Complexity of system:

61.08

Lipophilicity

ALogP:

1.775

MLogP:

1.9

XLogP:

2.934

Water Solubility

CLogS:

-2.119

Geometric

PPSA-1:

379.82

PNSA-1:

145.138

RPCS:

0.196

RNCS:

0

THSA:

523.368

TPSA:

1.59

RHSA:

0.997

RPSA:

0.003

Electrostatic

RPCG:

0.067

RNCG:

0.217

Flexibility

Num. Rot. bonds: 3

3

Frac. of Rot. bonds:

0.143

AgroPAD

Photostability

Num. arom. bonds:

0

Num. arom. atoms:

0

Num. arom. rings:

0

Num. rings:

2

Topological

topoRadius:

6

topoDiameter:

11

TopoPSA:

154.48
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.712

QEF:

0.619

Gau:

6.47919