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Common name


carbamorph

Formula


C8H16N2OS2

CAS


31848-11-0

IUPAC name


4-morpholinylmethyl N,N-dimethylcarbamodithioate

SMILES


CN(C)C(=S)SCN1CCOCC1

INCHI


InChI=1S/C8H16N2OS2/c1-9(2)8(12)13-7-10-3-5-11-6-4-10/h3-7H2,1-2H3

Physicochemical Properties

Molecular weight:

221.078

Molar refractivity:

59.322

Num. bonds:

13

Num. double bonds:

1

Num. triple bonds:

0

Num. heavy atoms:

13

Num. nitrogen atom:

2

Num. oxygen atoms:

1

Num. sulphur atoms :

2

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

2

Num. H-bond donors:

1

Complexity of system:

13.05

Lipophilicity

ALogP:

0.032

MLogP:

1.79

XLogP:

0.173

Water Solubility

CLogS:

-0.852

Geometric

PPSA-1:

410.754

PNSA-1:

158.595

RPCS:

0.24

RNCS:

7.592

THSA:

534.516

TPSA:

34.833

RHSA:

0.939

RPSA:

0.061

Electrostatic

RPCG:

0.095

RNCG:

0.335

Flexibility

Num. Rot. bonds: 4

4

Frac. of Rot. bonds:

0.308

AgroPAD

Photostability

Num. arom. bonds:

0

Num. arom. atoms:

0

Num. arom. rings:

0

Num. rings:

1

Topological

topoRadius:

4

topoDiameter:

8

TopoPSA:

74.3
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.827

QEF:

0.728

Gau:

5.00732