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Common name


ferbam

Formula


C9H18FeN3S6

CAS


14484-64-1

IUPAC name


iron(III) dimethyldithiocarbamate

SMILES


CN(C)C(=S)[S-].CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Fe+3]

INCHI


InChI=1S/3C3H7NS2.Fe/c3*1-4(2)3(5)6;/h3*1-2H3,(H,5,6);/q;;;+3/p-3

Physicochemical Properties

Molecular weight:

121.002

Molar refractivity:

35.519

Num. bonds:

5

Num. double bonds:

1

Num. triple bonds:

0

Num. heavy atoms:

6

Num. nitrogen atom:

1

Num. oxygen atoms:

0

Num. sulphur atoms :

2

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

1

Num. H-bond donors:

0

Complexity of system:

5.03

Lipophilicity

ALogP:

1.498

MLogP:

1.46

XLogP:

0.938

Water Solubility

CLogS:

-0.201

Geometric

PPSA-1:

241.06

PNSA-1:

210.902

RPCS:

12.073

RNCS:

16.934

THSA:

424.336

TPSA:

27.626

RHSA:

0.939

RPSA:

0.061

Electrostatic

RPCG:

0.247

RNCG:

0.613

Flexibility

Num. Rot. bonds: 1

1

Frac. of Rot. bonds:

0.2

AgroPAD

Photostability

Num. arom. bonds:

0

Num. arom. atoms:

0

Num. arom. rings:

0

Num. rings:

0

Topological

topoRadius:

2

topoDiameter:

3

TopoPSA:

74.13
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

2.919

QEF:

0.706

Gau:

5.10318