3-[(4-ethylphenyl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile

C17H15N3S — CID 106900293

IUPAC3-[(4-ethylphenyl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
SMILESCCc1ccc(Cn2c(=S)[nH]c3ccc(C#N)cc32)cc1
InChIInChI=1S/C17H15N3S/c1-2-12-3-5-13(6-4-12)11-20-16-9-14(10-18)7-8-15(16)19-17(20)21/h3-9H,2,11H2,1H3,(H,19,21)
InChIKeyJNHIFVKMBYWISC-UHFFFAOYSA-N
MW293.40 g/mol
LogP4.18
Rot. Bonds3

About 3-[(4-ethylphenyl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile

3-[(4-ethylphenyl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile (PubChem CID 106900293) has the molecular formula C17H15N3S and a molecular weight of 293.40 g/mol. Its IUPAC name is 3-[(4-ethylphenyl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-[(4-ethylphenyl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
PubChem CID106900293
Molecular FormulaC17H15N3S
Molecular Weight293.40 g/mol
Exact Mass293.10
IUPAC Name3-[(4-ethylphenyl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
SMILESCCc1ccc(Cn2c(=S)[nH]c3ccc(C#N)cc32)cc1
InChIInChI=1S/C17H15N3S/c1-2-12-3-5-13(6-4-12)11-20-16-9-14(10-18)7-8-15(16)19-17(20)21/h3-9H,2,11H2,1H3,(H,19,21)
InChIKeyJNHIFVKMBYWISC-UHFFFAOYSA-N
XLogP4.18
TPSA44.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.40
LogP ≤ 54.18
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

3-[(5-ethylthiophen-2-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 106005945
3-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714626
3-[2-(4-fluorophenyl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714149
3-[(1-methylimidazol-2-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714478
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-[(1-methylcyclopentyl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714489
3-pentan-3-yl-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 113444488
2-sulfanylidene-3-(4,4,4-trifluorobutyl)-1H-benzimidazole-5-carbonitrile
CID 104714600
3-[2-(1-methylpiperidin-4-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 114516221
3-(dimethylamino)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714615
3-[(1,4-dimethylpiperazin-2-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714497

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethylphenyl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
The IUPAC name of 3-[(4-ethylphenyl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile (CID 106900293) is 3-[(4-ethylphenyl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 3-[(4-ethylphenyl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
The canonical SMILES for 3-[(4-ethylphenyl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile is CCc1ccc(Cn2c(=S)[nH]c3ccc(C#N)cc32)cc1.
What is the InChIKey of 3-[(4-ethylphenyl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
The InChIKey is JNHIFVKMBYWISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3S/c1-2-12-3-5-13(6-4-12)11-20-16-9-14(10-18)7-8-15(16)19-17(20)21/h3-9H,2,11H2,1H3,(H,19,21).
What are the key properties of 3-[(4-ethylphenyl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
3-[(4-ethylphenyl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile has a molecular weight of 293.40 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethylphenyl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 106900293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).