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Common name


thiabendazole

Formula


C10H7N3S

CAS


148-79-8

IUPAC name


2-(4-thiazolyl)-1H-benzimidazole

SMILES


c1ccc2c(c1)nc(c1cscn1)[nH]2

INCHI


InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)

Physicochemical Properties

Molecular weight:

200.028

Molar refractivity:

14.394

Num. bonds:

16

Num. double bonds:

0

Num. triple bonds:

0

Num. heavy atoms:

14

Num. nitrogen atom:

3

Num. oxygen atoms:

0

Num. sulphur atoms :

1

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

3

Num. H-bond donors:

2

Complexity of system:

74.04

Lipophilicity

ALogP:

-0.25

MLogP:

2.12

XLogP:

2.277

Water Solubility

CLogS:

-3.422

Geometric

PPSA-1:

329.49

PNSA-1:

229.613

RPCS:

0.999

RNCS:

5.969

THSA:

511.89

TPSA:

47.212

RHSA:

0.916

RPSA:

0.084

Electrostatic

RPCG:

0.129

RNCG:

0.287

Flexibility

Num. Rot. bonds: 1

1

Frac. of Rot. bonds:

0.063

AgroPAD

Photostability

Num. arom. bonds:

16

Num. arom. atoms:

14

Num. arom. rings:

0

Num. rings:

3

Topological

topoRadius:

4

topoDiameter:

7

TopoPSA:

72.71
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.806

QEF:

0.516

Gau:

4.94578