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Common name


thiophanate

Formula


C14H18N4O4S2

CAS


23564-06-9

IUPAC name


diethyl N,N'-[1,2-phenylenebis(iminocarbonothioyl)]bis[carbamate]

SMILES


CCOC(=NC(=Nc1ccccc1N=C(N=C(O)OCC)S)S)O

INCHI


InChI=1S/C14H18N4O4S2/c1-3-21-13(19)17-11(23)15-9-7-5-6-8-10(9)16-12(24)18-14(20)22-4-2/h5-8H,3-4H2,1-2H3,(H2,15,17,19,23)(H2,16,18,20,24)

Physicochemical Properties

Molecular weight:

370.077

Molar refractivity:

98.88

Num. bonds:

24

Num. double bonds:

7

Num. triple bonds:

0

Num. heavy atoms:

24

Num. nitrogen atom:

4

Num. oxygen atoms:

4

Num. sulphur atoms :

2

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

6

Num. H-bond donors:

4

Complexity of system:

24.1

Lipophilicity

ALogP:

2.52

MLogP:

1.9

XLogP:

2.048

Water Solubility

CLogS:

-2.247

Geometric

PPSA-1:

530.363

PNSA-1:

292.365

RPCS:

2.46

RNCS:

2.329

THSA:

691.417

TPSA:

131.312

RHSA:

0.84

RPSA:

0.16

Electrostatic

RPCG:

0.145

RNCG:

0.138

Flexibility

Num. Rot. bonds: 11

11

Frac. of Rot. bonds:

0.458

AgroPAD

Photostability

Num. arom. bonds:

7

Num. arom. atoms:

8

Num. arom. rings:

1

Num. rings:

1

Topological

topoRadius:

8

topoDiameter:

15

TopoPSA:

156.36
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

0.863

QEF:

0.163

Gau:

4.99814