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Common name


isofetamid

Formula


C20H25NO3S

CAS


875915-78-9

IUPAC name


N-[1,1-dimethyl-2-[2-methyl-4-(1-methylethoxy)phenyl]-2-oxoethyl]-3-methyl-2-thiophenecarboxamide

SMILES


CC(C)Oc1ccc(c(C)c1)C(=O)C(C)(C)N=C(c1c(C)ccs1)O

INCHI


InChI=1S/C20H25NO3S/c1-12(2)24-15-7-8-16(14(4)11-15)18(22)20(5,6)21-19(23)17-13(3)9-10-25-17/h7-12H,1-6H3,(H,21,23)

Physicochemical Properties

Molecular weight:

359.156

Molar refractivity:

107.997

Num. bonds:

26

Num. double bonds:

7

Num. triple bonds:

0

Num. heavy atoms:

25

Num. nitrogen atom:

1

Num. oxygen atoms:

3

Num. sulphur atoms :

1

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

2

Num. H-bond donors:

1

Complexity of system:

76.05

Lipophilicity

ALogP:

1.806

MLogP:

3.11

XLogP:

2.894

Water Solubility

CLogS:

-5.009

Geometric

PPSA-1:

482.898

PNSA-1:

177.229

RPCS:

0.443

RNCS:

2.127

THSA:

621.264

TPSA:

38.864

RHSA:

0.941

RPSA:

0.059

Electrostatic

RPCG:

0.138

RNCG:

0.199

Flexibility

Num. Rot. bonds: 7

7

Frac. of Rot. bonds:

0.269

AgroPAD

Photostability

Num. arom. bonds:

13

Num. arom. atoms:

13

Num. arom. rings:

2

Num. rings:

2

Topological

topoRadius:

7

topoDiameter:

13

TopoPSA:

71.61
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.444

QEF:

0.572

Gau:

5.78028