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Common name


tioxymid

Formula


C12H14N2O2S

CAS


70751-94-9

IUPAC name


5-isothiocyanato-2-methoxy-N,N,3-trimethylbenzamide

SMILES


Cc1cc(cc(c1OC)C(=O)N(C)C)N=C=S

INCHI


InChI=1S/C12H14N2O2S/c1-8-5-9(13-7-17)6-10(11(8)16-4)12(15)14(2)3/h5-6H,1-4H3

Physicochemical Properties

Molecular weight:

250.078

Molar refractivity:

74.256

Num. bonds:

17

Num. double bonds:

6

Num. triple bonds:

0

Num. heavy atoms:

17

Num. nitrogen atom:

2

Num. oxygen atoms:

2

Num. sulphur atoms :

1

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

2

Num. H-bond donors:

0

Complexity of system:

17.05

Lipophilicity

ALogP:

0.543

MLogP:

2.23

XLogP:

2.464

Water Solubility

CLogS:

-2.871

Geometric

PPSA-1:

367.817

PNSA-1:

241.275

RPCS:

3.047

RNCS:

3.824

THSA:

525.573

TPSA:

83.519

RHSA:

0.863

RPSA:

0.137

Electrostatic

RPCG:

0.188

RNCG:

0.277

Flexibility

Num. Rot. bonds: 4

4

Frac. of Rot. bonds:

0.235

AgroPAD

Photostability

Num. arom. bonds:

8

Num. arom. atoms:

8

Num. arom. rings:

1

Num. rings:

1

Topological

topoRadius:

4

topoDiameter:

8

TopoPSA:

70.75
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.762

QEF:

0.872

Gau:

4.84551