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

C15H17N3S — CID 104718186

IUPAC1-(cyclohexylmethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
SMILESN#Cc1cccc2c1[nH]c(=S)n2CC1CCCCC1
InChIInChI=1S/C15H17N3S/c16-9-12-7-4-8-13-14(12)17-15(19)18(13)10-11-5-2-1-3-6-11/h4,7-8,11H,1-3,5-6,10H2,(H,17,19)
InChIKeyOXHGJNXOKKNXPA-UHFFFAOYSA-N
MW271.39 g/mol
LogP4.15
Rot. Bonds2

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

1-(cyclohexylmethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile (PubChem CID 104718186) has the molecular formula C15H17N3S and a molecular weight of 271.39 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
PubChem CID104718186
Molecular FormulaC15H17N3S
Molecular Weight271.39 g/mol
Exact Mass271.11
IUPAC Name1-(cyclohexylmethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
SMILESN#Cc1cccc2c1[nH]c(=S)n2CC1CCCCC1
InChIInChI=1S/C15H17N3S/c16-9-12-7-4-8-13-14(12)17-15(19)18(13)10-11-5-2-1-3-6-11/h4,7-8,11H,1-3,5-6,10H2,(H,17,19)
InChIKeyOXHGJNXOKKNXPA-UHFFFAOYSA-N
XLogP4.15
TPSA44.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(oxan-2-ylmethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718299
1-(1,4-dioxan-2-ylmethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718225
1-butyl-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718057
1-[[1-(dimethylamino)cyclopentyl]methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718544
1-(1-cyclopentylethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718425
2-sulfanylidene-1-(2,3,3-trimethylbutyl)-3H-benzimidazole-4-carbonitrile
CID 104718546
1-(3-methylsulfanylpropyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718421
1-(1-cyclopropylbutan-2-yl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718423
1-[(1,4-dimethylpiperidin-4-yl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 107164593
1-(2-phenoxyethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718301
1-[2-[di(propan-2-yl)amino]ethyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718060
1-[(1-methylpyrazol-3-yl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718535

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile?
The IUPAC name of 1-(cyclohexylmethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile (CID 104718186) is 1-(cyclohexylmethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-(cyclohexylmethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile?
The canonical SMILES for 1-(cyclohexylmethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile is N#Cc1cccc2c1[nH]c(=S)n2CC1CCCCC1.
What is the InChIKey of 1-(cyclohexylmethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile?
The InChIKey is OXHGJNXOKKNXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3S/c16-9-12-7-4-8-13-14(12)17-15(19)18(13)10-11-5-2-1-3-6-11/h4,7-8,11H,1-3,5-6,10H2,(H,17,19).
What are the key properties of 1-(cyclohexylmethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile?
1-(cyclohexylmethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile has a molecular weight of 271.39 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile is sourced from PubChem (CID 104718186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).