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Common name


tiadinil

Formula


C11H10ClN3OS

CAS


223580-51-6

IUPAC name


N-(3-chloro-4-methylphenyl)-4-methyl-1,2,3-thiadiazole-5-carboxamide

SMILES


Cc1ccc(cc1Cl)N=C(c1c(C)nns1)O

INCHI


InChI=1S/C11H10ClN3OS/c1-6-3-4-8(5-9(6)12)13-11(16)10-7(2)14-15-17-10/h3-5H,1-2H3,(H,13,16)

Physicochemical Properties

Molecular weight:

267.023

Molar refractivity:

73.937

Num. bonds:

18

Num. double bonds:

6

Num. triple bonds:

0

Num. heavy atoms:

17

Num. nitrogen atom:

3

Num. oxygen atoms:

1

Num. sulphur atoms :

1

Num. P atoms:

0

Num. halogen atoms:

1

Num. H-bond acc:

3

Num. H-bond donors:

1

Complexity of system:

52.06

Lipophilicity

ALogP:

2.162

MLogP:

2.01

XLogP:

2.506

Water Solubility

CLogS:

-3.895

Geometric

PPSA-1:

365.242

PNSA-1:

320.364

RPCS:

1.708

RNCS:

4.61

THSA:

650.084

TPSA:

35.522

RHSA:

0.948

RPSA:

0.052

Electrostatic

RPCG:

0.226

RNCG:

0.253

Flexibility

Num. Rot. bonds: 3

3

Frac. of Rot. bonds:

0.167

AgroPAD

Photostability

Num. arom. bonds:

14

Num. arom. atoms:

13

Num. arom. rings:

2

Num. rings:

2

Topological

topoRadius:

5

topoDiameter:

9

TopoPSA:

86.88
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.747

QEF:

0.593

Gau:

4.66438