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Common name


thiadifluor

Formula


C12H7ClF6N4S

CAS


80228-93-9

IUPAC name


N,N'-[3-(4-chlorophenyl)-2-(methylimino)-4,5-thiazolidinediylidene]bis[1,1,1-trifluoromethanamine]

SMILES


CN=C1N(c2ccc(cc2)Cl)C(=NC(F)(F)F)C(=NC(F)(F)F)S1

INCHI


InChI=1S/C12H7ClF6N4S/c1-20-10-23(7-4-2-6(13)3-5-7)8(21-11(14,15)16)9(24-10)22-12(17,18)19/h2-5H,1H3

Physicochemical Properties

Molecular weight:

387.998

Molar refractivity:

82.922

Num. bonds:

25

Num. double bonds:

6

Num. triple bonds:

0

Num. heavy atoms:

24

Num. nitrogen atom:

4

Num. oxygen atoms:

0

Num. sulphur atoms :

1

Num. P atoms:

0

Num. halogen atoms:

7

Num. H-bond acc:

4

Num. H-bond donors:

0

Complexity of system:

73.12

Lipophilicity

ALogP:

6.27

MLogP:

1.46

XLogP:

3.974

Water Solubility

CLogS:

-4.877

Geometric

PPSA-1:

PNSA-1:

RPCS:

RNCS:

THSA:

TPSA:

39.232

RHSA:

RPSA:

Electrostatic

RPCG:

RNCG:

Flexibility

Num. Rot. bonds: 3

3

Frac. of Rot. bonds:

0.12

AgroPAD

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

1

Num. rings:

2

Topological

topoRadius:

5

topoDiameter:

10

TopoPSA:

65.62
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.691

QEF:

0.425

Gau:

4.35851