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Common name


prothiocarb

Formula


C8H18N2OS

CAS


19622-08-3

IUPAC name


S-ethyl N-[3-(dimethylamino)propyl]carbamothioate

SMILES


CCSC(=NCCCN(C)C)O

INCHI


InChI=1S/C8H18N2OS/c1-4-12-8(11)9-6-5-7-10(2)3/h4-7H2,1-3H3,(H,9,11)

Physicochemical Properties

Molecular weight:

190.114

Molar refractivity:

51.854

Num. bonds:

11

Num. double bonds:

1

Num. triple bonds:

0

Num. heavy atoms:

12

Num. nitrogen atom:

2

Num. oxygen atoms:

1

Num. sulphur atoms :

1

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

3

Num. H-bond donors:

1

Complexity of system:

11.04

Lipophilicity

ALogP:

0.78

MLogP:

1.9

XLogP:

0.795

Water Solubility

CLogS:

-1.629

Geometric

PPSA-1:

406.857

PNSA-1:

258.049

RPCS:

1.451

RNCS:

2.111

THSA:

596.088

TPSA:

68.819

RHSA:

0.896

RPSA:

0.104

Electrostatic

RPCG:

0.256

RNCG:

0.306

Flexibility

Num. Rot. bonds: 7

7

Frac. of Rot. bonds:

0.636

AgroPAD

Photostability

Num. arom. bonds:

1

Num. arom. atoms:

0

Num. arom. rings:

0

Num. rings:

0

Topological

topoRadius:

5

topoDiameter:

9

TopoPSA:

45.61
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.717

QEF:

0.606

Gau:

4.81288