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

C15H16N4OS — CID 104714642

IUPAC3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
SMILESCC(C(=O)N1CCCC1)n1c(=S)[nH]c2ccc(C#N)cc21
InChIInChI=1S/C15H16N4OS/c1-10(14(20)18-6-2-3-7-18)19-13-8-11(9-16)4-5-12(13)17-15(19)21/h4-5,8,10H,2-3,6-7H2,1H3,(H,17,21)
InChIKeyYQMOVKHEFROIRJ-UHFFFAOYSA-N
MW300.39 g/mol
LogP2.75
Rot. Bonds2

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

3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile (PubChem CID 104714642) has the molecular formula C15H16N4OS and a molecular weight of 300.39 g/mol. Its IUPAC name is 3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
PubChem CID104714642
Molecular FormulaC15H16N4OS
Molecular Weight300.39 g/mol
Exact Mass300.10
IUPAC Name3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
SMILESCC(C(=O)N1CCCC1)n1c(=S)[nH]c2ccc(C#N)cc21
InChIInChI=1S/C15H16N4OS/c1-10(14(20)18-6-2-3-7-18)19-13-8-11(9-16)4-5-12(13)17-15(19)21/h4-5,8,10H,2-3,6-7H2,1H3,(H,17,21)
InChIKeyYQMOVKHEFROIRJ-UHFFFAOYSA-N
XLogP2.75
TPSA64.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 52.75
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

2-(6-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)propanamide
CID 104714639
3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714634
3-(1-methoxy-3-methylbutan-2-yl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714534
3-pentan-3-yl-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 113444488
3-[1-(oxolan-2-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714275
3-pent-4-en-2-yl-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 113466690
3-(dimethylamino)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714615
2-sulfanylidene-3-(2,3,3-trimethylbutyl)-1H-benzimidazole-5-carbonitrile
CID 104714625
3-methoxy-4-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]benzonitrile
CID 104848648
3-[(1-methylcyclopentyl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714489
2-sulfanylidene-3-(2,2,3,3-tetramethylcyclopropyl)-1H-benzimidazole-5-carbonitrile
CID 104714560
3-chloro-4-[[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]methyl]benzonitrile
CID 102665017

Frequently Asked Questions

What is the IUPAC name of 3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
The IUPAC name of 3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile (CID 104714642) is 3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
The canonical SMILES for 3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile is CC(C(=O)N1CCCC1)n1c(=S)[nH]c2ccc(C#N)cc21.
What is the InChIKey of 3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
The InChIKey is YQMOVKHEFROIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4OS/c1-10(14(20)18-6-2-3-7-18)19-13-8-11(9-16)4-5-12(13)17-15(19)21/h4-5,8,10H,2-3,6-7H2,1H3,(H,17,21).
What are the key properties of 3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile has a molecular weight of 300.39 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 104714642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).