3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile

C14H14N4OS — CID 104714634

IUPAC3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2[nH]c(=S)n(CC(=O)N3CCCC3)c2c1
InChIInChI=1S/C14H14N4OS/c15-8-10-3-4-11-12(7-10)18(14(20)16-11)9-13(19)17-5-1-2-6-17/h3-4,7H,1-2,5-6,9H2,(H,16,20)
InChIKeyYNGZWGVYLORZLS-UHFFFAOYSA-N
MW286.36 g/mol
LogP2.19
Rot. Bonds2

About 3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile

3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile (PubChem CID 104714634) has the molecular formula C14H14N4OS and a molecular weight of 286.36 g/mol. Its IUPAC name is 3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
PubChem CID104714634
Molecular FormulaC14H14N4OS
Molecular Weight286.36 g/mol
Exact Mass286.09
IUPAC Name3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2[nH]c(=S)n(CC(=O)N3CCCC3)c2c1
InChIInChI=1S/C14H14N4OS/c15-8-10-3-4-11-12(7-10)18(14(20)16-11)9-13(19)17-5-1-2-6-17/h3-4,7H,1-2,5-6,9H2,(H,16,20)
InChIKeyYNGZWGVYLORZLS-UHFFFAOYSA-N
XLogP2.19
TPSA64.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 52.19
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

3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714642
3-[(1-methylcyclopentyl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714489
3-[(5-oxopyrrolidin-2-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714515
2-(6-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)ethylurea
CID 104714624
2-sulfanylidene-3-(2,2,2-trifluoroethyl)-1H-benzimidazole-5-carbonitrile
CID 113444487
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-[(4-ethylphenyl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 106900293
2-sulfanylidene-3-(2,3,3-trimethylbutyl)-1H-benzimidazole-5-carbonitrile
CID 104714625
3-[(1,4-dimethylpiperazin-2-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714497
2-sulfanylidene-3-(thiolan-3-ylmethyl)-1H-benzimidazole-5-carbonitrile
CID 107297112
3-[(5-ethylthiophen-2-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 106005945

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
The IUPAC name of 3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile (CID 104714634) is 3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
The canonical SMILES for 3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile is N#Cc1ccc2[nH]c(=S)n(CC(=O)N3CCCC3)c2c1.
What is the InChIKey of 3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
The InChIKey is YNGZWGVYLORZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4OS/c15-8-10-3-4-11-12(7-10)18(14(20)16-11)9-13(19)17-5-1-2-6-17/h3-4,7H,1-2,5-6,9H2,(H,16,20).
What are the key properties of 3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile has a molecular weight of 286.36 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 104714634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).