3-[2-(1-methylpiperidin-4-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile

C16H20N4S — CID 114516221

IUPAC3-[2-(1-methylpiperidin-4-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
SMILESCN1CCC(CCn2c(=S)[nH]c3ccc(C#N)cc32)CC1
InChIInChI=1S/C16H20N4S/c1-19-7-4-12(5-8-19)6-9-20-15-10-13(11-17)2-3-14(15)18-16(20)21/h2-3,10,12H,4-9H2,1H3,(H,18,21)
InChIKeyAPMULQYUEDVTQG-UHFFFAOYSA-N
MW300.43 g/mol
LogP3.30
Rot. Bonds3

About 3-[2-(1-methylpiperidin-4-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile

3-[2-(1-methylpiperidin-4-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile (PubChem CID 114516221) has the molecular formula C16H20N4S and a molecular weight of 300.43 g/mol. Its IUPAC name is 3-[2-(1-methylpiperidin-4-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-[2-(1-methylpiperidin-4-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
PubChem CID114516221
Molecular FormulaC16H20N4S
Molecular Weight300.43 g/mol
Exact Mass300.14
IUPAC Name3-[2-(1-methylpiperidin-4-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
SMILESCN1CCC(CCn2c(=S)[nH]c3ccc(C#N)cc32)CC1
InChIInChI=1S/C16H20N4S/c1-19-7-4-12(5-8-19)6-9-20-15-10-13(11-17)2-3-14(15)18-16(20)21/h2-3,10,12H,4-9H2,1H3,(H,18,21)
InChIKeyAPMULQYUEDVTQG-UHFFFAOYSA-N
XLogP3.30
TPSA47.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-3-[2-(1-methylpiperidin-4-yl)ethyl]-1H-benzimidazole-2-thione
CID 114516225
3-[(1,4-dimethylpiperazin-2-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714497
2-sulfanylidene-3-(4,4,4-trifluorobutyl)-1H-benzimidazole-5-carbonitrile
CID 104714600
3-[(1-methylcyclopentyl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714489
1-[2-(1-methylpiperidin-4-yl)ethyl]-3H-imidazo[4,5-c]pyridine-2-thione
CID 114516207
2-sulfanylidene-3-(2,2,2-trifluoroethyl)-1H-benzimidazole-5-carbonitrile
CID 113444487
2-sulfanylidene-3-(thiolan-3-ylmethyl)-1H-benzimidazole-5-carbonitrile
CID 107297112
3-(2-cyclohexylethyl)-5-fluoro-1H-benzimidazole-2-thione
CID 63545469
2-sulfanylidene-3-(2,3,3-trimethylbutyl)-1H-benzimidazole-5-carbonitrile
CID 104714625
3-[2-(4-fluorophenyl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714149
3-[(5-oxopyrrolidin-2-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714515
3-[(4-ethylphenyl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 106900293

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-methylpiperidin-4-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
The IUPAC name of 3-[2-(1-methylpiperidin-4-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile (CID 114516221) is 3-[2-(1-methylpiperidin-4-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 3-[2-(1-methylpiperidin-4-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
The canonical SMILES for 3-[2-(1-methylpiperidin-4-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile is CN1CCC(CCn2c(=S)[nH]c3ccc(C#N)cc32)CC1.
What is the InChIKey of 3-[2-(1-methylpiperidin-4-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
The InChIKey is APMULQYUEDVTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4S/c1-19-7-4-12(5-8-19)6-9-20-15-10-13(11-17)2-3-14(15)18-16(20)21/h2-3,10,12H,4-9H2,1H3,(H,18,21).
What are the key properties of 3-[2-(1-methylpiperidin-4-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
3-[2-(1-methylpiperidin-4-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile has a molecular weight of 300.43 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-methylpiperidin-4-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 114516221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).