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Common name


flutianil

Formula


C19H14F4N2OS2

CAS


958647-10-4

IUPAC name


(2Z)-2-[[2-fluoro-5-(trifluoromethyl)phenyl]thio]-2-[3-(2-methoxyphenyl)-2-thiazolidinylidene]acetonitrile

SMILES


COc1ccccc1N1CCS/C/1=C(/C#N)\Sc1cc(ccc1F)C(F)(F)F

INCHI


InChI=1S/C19H14F4N2OS2/c1-26-15-5-3-2-4-14(15)25-8-9-27-18(25)17(11-24)28-16-10-12(19(21,22)23)6-7-13(16)20/h2-7,10H,8-9H2,1H3/b18-17-

Physicochemical Properties

Molecular weight:

426.048

Molar refractivity:

114.348

Num. bonds:

30

Num. double bonds:

7

Num. triple bonds:

1

Num. heavy atoms:

28

Num. nitrogen atom:

2

Num. oxygen atoms:

1

Num. sulphur atoms :

2

Num. P atoms:

0

Num. halogen atoms:

4

Num. H-bond acc:

2

Num. H-bond donors:

0

Complexity of system:

144.09

Lipophilicity

ALogP:

3.51

MLogP:

2.56

XLogP:

4.015

Water Solubility

CLogS:

-5.55

Geometric

PPSA-1:

389.086

PNSA-1:

322.614

RPCS:

0

RNCS:

4.243

THSA:

620.176

TPSA:

91.525

RHSA:

0.871

RPSA:

0.129

Electrostatic

RPCG:

0.206

RNCG:

0.172

Flexibility

Num. Rot. bonds: 5

5

Frac. of Rot. bonds:

0.167

AgroPAD

Photostability

Num. arom. bonds:

12

Num. arom. atoms:

12

Num. arom. rings:

2

Num. rings:

3

Topological

topoRadius:

6

topoDiameter:

12

TopoPSA:

86.86
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.424

QEF:

0.47

Gau:

5.89625