3-ethyl-1-sulfanylidene-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile

C14H11N3S — CID 3833874

IUPAC3-ethyl-1-sulfanylidene-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCc1cc(=S)n2c([nH]c3ccccc32)c1C#N
InChIInChI=1S/C14H11N3S/c1-2-9-7-13(18)17-12-6-4-3-5-11(12)16-14(17)10(9)8-15/h3-7,16H,2H2,1H3
InChIKeyQRRPOVODEZWZSH-UHFFFAOYSA-N
MW253.33 g/mol
LogP3.58
Rot. Bonds1

About 3-ethyl-1-sulfanylidene-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile

3-ethyl-1-sulfanylidene-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 3833874) has the molecular formula C14H11N3S and a molecular weight of 253.33 g/mol. Its IUPAC name is 3-ethyl-1-sulfanylidene-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name3-ethyl-1-sulfanylidene-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID3833874
Molecular FormulaC14H11N3S
Molecular Weight253.33 g/mol
Exact Mass253.07
IUPAC Name3-ethyl-1-sulfanylidene-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCc1cc(=S)n2c([nH]c3ccccc32)c1C#N
InChIInChI=1S/C14H11N3S/c1-2-9-7-13(18)17-12-6-4-3-5-11(12)16-14(17)10(9)8-15/h3-7,16H,2H2,1H3
InChIKeyQRRPOVODEZWZSH-UHFFFAOYSA-N
XLogP3.58
TPSA43.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-sulfanylidene-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 3-ethyl-1-sulfanylidene-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 3833874) is 3-ethyl-1-sulfanylidene-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 3-ethyl-1-sulfanylidene-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 3-ethyl-1-sulfanylidene-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile is CCc1cc(=S)n2c([nH]c3ccccc32)c1C#N.
What is the InChIKey of 3-ethyl-1-sulfanylidene-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is QRRPOVODEZWZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3S/c1-2-9-7-13(18)17-12-6-4-3-5-11(12)16-14(17)10(9)8-15/h3-7,16H,2H2,1H3.
What are the key properties of 3-ethyl-1-sulfanylidene-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
3-ethyl-1-sulfanylidene-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 253.33 g/mol, XLogP of 3.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-sulfanylidene-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 3833874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).