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Common name


ethaboxam

Formula


C14H16N4OS2

CAS


162650-77-3

IUPAC name


N-(cyano-2-thienylmethyl)-4-ethyl-2-(ethylamino)-5-thiazolecarboxamide

SMILES


CCc1c(C(=NC(C#N)c2cccs2)O)sc(=NCC)[nH]1

INCHI


InChI=1S/C14H16N4OS2/c1-3-9-12(21-14(18-9)16-4-2)13(19)17-10(8-15)11-6-5-7-20-11/h5-7,10H,3-4H2,1-2H3,(H,16,18)(H,17,19)

Physicochemical Properties

Molecular weight:

319.069

Molar refractivity:

59.864

Num. bonds:

22

Num. double bonds:

2

Num. triple bonds:

1

Num. heavy atoms:

21

Num. nitrogen atom:

4

Num. oxygen atoms:

1

Num. sulphur atoms :

2

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

4

Num. H-bond donors:

2

Complexity of system:

64.07

Lipophilicity

ALogP:

0.358

MLogP:

2.23

XLogP:

2.595

Water Solubility

CLogS:

-3.894

Geometric

PPSA-1:

394.713

PNSA-1:

271.396

RPCS:

0.66

RNCS:

3.692

THSA:

541.737

TPSA:

124.373

RHSA:

0.813

RPSA:

0.187

Electrostatic

RPCG:

0.13

RNCG:

0.164

Flexibility

Num. Rot. bonds: 6

6

Frac. of Rot. bonds:

0.273

AgroPAD

Photostability

Num. arom. bonds:

12

Num. arom. atoms:

12

Num. arom. rings:

1

Num. rings:

2

Topological

topoRadius:

6

topoDiameter:

11

TopoPSA:

125.49
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.514

QEF:

0.49

Gau:

5.06336