1-(3-methylsulfanylpropyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile

C12H13N3S2 — CID 104718421

IUPAC1-(3-methylsulfanylpropyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
SMILESCSCCCn1c(=S)[nH]c2c(C#N)cccc21
InChIInChI=1S/C12H13N3S2/c1-17-7-3-6-15-10-5-2-4-9(8-13)11(10)14-12(15)16/h2,4-5H,3,6-7H2,1H3,(H,14,16)
InChIKeyMKSISUBFRHNYDY-UHFFFAOYSA-N
MW263.39 g/mol
LogP3.32
Rot. Bonds4

About 1-(3-methylsulfanylpropyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile

1-(3-methylsulfanylpropyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile (PubChem CID 104718421) has the molecular formula C12H13N3S2 and a molecular weight of 263.39 g/mol. Its IUPAC name is 1-(3-methylsulfanylpropyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-(3-methylsulfanylpropyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
PubChem CID104718421
Molecular FormulaC12H13N3S2
Molecular Weight263.39 g/mol
Exact Mass263.06
IUPAC Name1-(3-methylsulfanylpropyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
SMILESCSCCCn1c(=S)[nH]c2c(C#N)cccc21
InChIInChI=1S/C12H13N3S2/c1-17-7-3-6-15-10-5-2-4-9(8-13)11(10)14-12(15)16/h2,4-5H,3,6-7H2,1H3,(H,14,16)
InChIKeyMKSISUBFRHNYDY-UHFFFAOYSA-N
XLogP3.32
TPSA44.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.39
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-butyl-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718057
1-[2-[di(propan-2-yl)amino]ethyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718060
1-(2-phenoxyethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718301
1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718403
2-sulfanylidene-1-(2,3,3-trimethylbutyl)-3H-benzimidazole-4-carbonitrile
CID 104718546
1-[(1-methylpyrazol-3-yl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718535
1-[[1-(dimethylamino)cyclopentyl]methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718544
1-[(1,4-dimethylpiperidin-4-yl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 107164593
3-(4-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)propanamide
CID 104718568
1-(2-methylsulfanylphenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 107645339
1-(cyclohexylmethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718186
1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718324

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfanylpropyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile?
The IUPAC name of 1-(3-methylsulfanylpropyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile (CID 104718421) is 1-(3-methylsulfanylpropyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-(3-methylsulfanylpropyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile?
The canonical SMILES for 1-(3-methylsulfanylpropyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile is CSCCCn1c(=S)[nH]c2c(C#N)cccc21.
What is the InChIKey of 1-(3-methylsulfanylpropyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile?
The InChIKey is MKSISUBFRHNYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3S2/c1-17-7-3-6-15-10-5-2-4-9(8-13)11(10)14-12(15)16/h2,4-5H,3,6-7H2,1H3,(H,14,16).
What are the key properties of 1-(3-methylsulfanylpropyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile?
1-(3-methylsulfanylpropyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile has a molecular weight of 263.39 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfanylpropyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile is sourced from PubChem (CID 104718421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).