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Common name


thiram

Formula


C6H12N2S4

CAS


137-26-8

IUPAC name


tetramethylthioperoxydicarbonic diamide ([[(CH3)2N]C(S)]2S2)

SMILES


CN(C)C(=S)SSC(=S)N(C)C

INCHI


InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3

Physicochemical Properties

Molecular weight:

239.988

Molar refractivity:

69.241

Num. bonds:

11

Num. double bonds:

2

Num. triple bonds:

0

Num. heavy atoms:

12

Num. nitrogen atom:

2

Num. oxygen atoms:

0

Num. sulphur atoms :

4

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

2

Num. H-bond donors:

0

Complexity of system:

11.06

Lipophilicity

ALogP:

3.156

MLogP:

1.46

XLogP:

1.548

Water Solubility

CLogS:

-0.634

Geometric

PPSA-1:

271.841

PNSA-1:

220.149

RPCS:

0.236

RNCS:

9.604

THSA:

460.652

TPSA:

31.337

RHSA:

0.936

RPSA:

0.064

Electrostatic

RPCG:

0.156

RNCG:

0.39

Flexibility

Num. Rot. bonds: 5

5

Frac. of Rot. bonds:

0.455

AgroPAD

Photostability

Num. arom. bonds:

0

Num. arom. atoms:

0

Num. arom. rings:

0

Num. rings:

0

Topological

topoRadius:

4

topoDiameter:

7

TopoPSA:

121.26
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.833

QEF:

0.715

Gau:

3.06601