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Common name


thifluzamide

Formula


C13H6Br2F6N2O2S

CAS


130000-40-7

IUPAC name


N-[2,6-dibromo-4-(trifluoromethoxy)phenyl]-2-methyl-4-(trifluoromethyl)-5-thiazolecarboxamide

SMILES


Cc1nc(c(C(=Nc2c(cc(cc2Br)OC(F)(F)F)Br)O)s1)C(F)(F)F

INCHI


InChI=1S/C13H6Br2F6N2O2S/c1-4-22-10(12(16,17)18)9(26-4)11(24)23-8-6(14)2-5(3-7(8)15)25-13(19,20)21/h2-3H,1H3,(H,23,24)

Physicochemical Properties

Molecular weight:

525.842

Molar refractivity:

95.373

Num. bonds:

27

Num. double bonds:

6

Num. triple bonds:

0

Num. heavy atoms:

26

Num. nitrogen atom:

2

Num. oxygen atoms:

2

Num. sulphur atoms :

1

Num. P atoms:

0

Num. halogen atoms:

8

Num. H-bond acc:

2

Num. H-bond donors:

1

Complexity of system:

79.13

Lipophilicity

ALogP:

4.172

MLogP:

1.46

XLogP:

4.415

Water Solubility

CLogS:

-6.421

Geometric

PPSA-1:

186.564

PNSA-1:

512.052

RPCS:

3.226

RNCS:

1.374

THSA:

631.607

TPSA:

67.01

RHSA:

0.904

RPSA:

0.096

Electrostatic

RPCG:

0.239

RNCG:

0.124

Flexibility

Num. Rot. bonds: 6

6

Frac. of Rot. bonds:

0.222

AgroPAD

Photostability

Num. arom. bonds:

14

Num. arom. atoms:

13

Num. arom. rings:

2

Num. rings:

2

Topological

topoRadius:

6

topoDiameter:

12

TopoPSA:

83.22
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.049

QEF:

0.239

Gau:

4.72544