3-[(1-methylcyclopentyl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile

C15H17N3S — CID 104714489

IUPAC3-[(1-methylcyclopentyl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
SMILESCC1(Cn2c(=S)[nH]c3ccc(C#N)cc32)CCCC1
InChIInChI=1S/C15H17N3S/c1-15(6-2-3-7-15)10-18-13-8-11(9-16)4-5-12(13)17-14(18)19/h4-5,8H,2-3,6-7,10H2,1H3,(H,17,19)
InChIKeyCSWBHQCWYDCAOF-UHFFFAOYSA-N
MW271.39 g/mol
LogP4.15
Rot. Bonds2

About 3-[(1-methylcyclopentyl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile

3-[(1-methylcyclopentyl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile (PubChem CID 104714489) has the molecular formula C15H17N3S and a molecular weight of 271.39 g/mol. Its IUPAC name is 3-[(1-methylcyclopentyl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-[(1-methylcyclopentyl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
PubChem CID104714489
Molecular FormulaC15H17N3S
Molecular Weight271.39 g/mol
Exact Mass271.11
IUPAC Name3-[(1-methylcyclopentyl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
SMILESCC1(Cn2c(=S)[nH]c3ccc(C#N)cc32)CCCC1
InChIInChI=1S/C15H17N3S/c1-15(6-2-3-7-15)10-18-13-8-11(9-16)4-5-12(13)17-14(18)19/h4-5,8H,2-3,6-7,10H2,1H3,(H,17,19)
InChIKeyCSWBHQCWYDCAOF-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

6-methyl-3-[(1-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione
CID 63831401
3-[2-(1-methylpiperidin-4-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 114516221
2-sulfanylidene-3-(2,2,2-trifluoroethyl)-1H-benzimidazole-5-carbonitrile
CID 113444487
2-sulfanylidene-3-(2,3,3-trimethylbutyl)-1H-benzimidazole-5-carbonitrile
CID 104714625
3-[(4-ethylphenyl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 106900293
6-fluoro-5-methoxy-3-[(1-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione
CID 63831218
3-[2-(4-fluorophenyl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714149
2-sulfanylidene-3-(4,4,4-trifluorobutyl)-1H-benzimidazole-5-carbonitrile
CID 104714600
3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714634
3-[(1,4-dimethylpiperazin-2-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714497
2-sulfanylidene-3-(2,2,3,3-tetramethylcyclopropyl)-1H-benzimidazole-5-carbonitrile
CID 104714560
3-[(1-methylimidazol-2-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714478

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylcyclopentyl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
The IUPAC name of 3-[(1-methylcyclopentyl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile (CID 104714489) is 3-[(1-methylcyclopentyl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 3-[(1-methylcyclopentyl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
The canonical SMILES for 3-[(1-methylcyclopentyl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile is CC1(Cn2c(=S)[nH]c3ccc(C#N)cc32)CCCC1.
What is the InChIKey of 3-[(1-methylcyclopentyl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
The InChIKey is CSWBHQCWYDCAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3S/c1-15(6-2-3-7-15)10-18-13-8-11(9-16)4-5-12(13)17-14(18)19/h4-5,8H,2-3,6-7,10H2,1H3,(H,17,19).
What are the key properties of 3-[(1-methylcyclopentyl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
3-[(1-methylcyclopentyl)methyl]-2-sulfanylidene-1H-benzimidazole-5-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 3-[(1-methylcyclopentyl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 104714489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).