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

C15H13N3S — CID 931124

IUPAC2-ethyl-3-methyl-1-sulfanylidene-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCc1c(C)c(C#N)c2[nH]c3ccccc3n2c1=S
InChIInChI=1S/C15H13N3S/c1-3-10-9(2)11(8-16)14-17-12-6-4-5-7-13(12)18(14)15(10)19/h4-7,17H,3H2,1-2H3
InChIKeyNGJUUKQVSBYTJG-UHFFFAOYSA-N
MW267.36 g/mol
LogP3.89
Rot. Bonds1

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

2-ethyl-3-methyl-1-sulfanylidene-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 931124) has the molecular formula C15H13N3S and a molecular weight of 267.36 g/mol. Its IUPAC name is 2-ethyl-3-methyl-1-sulfanylidene-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-ethyl-3-methyl-1-sulfanylidene-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID931124
Molecular FormulaC15H13N3S
Molecular Weight267.36 g/mol
Exact Mass267.08
IUPAC Name2-ethyl-3-methyl-1-sulfanylidene-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCc1c(C)c(C#N)c2[nH]c3ccccc3n2c1=S
InChIInChI=1S/C15H13N3S/c1-3-10-9(2)11(8-16)14-17-12-6-4-5-7-13(12)18(14)15(10)19/h4-7,17H,3H2,1-2H3
InChIKeyNGJUUKQVSBYTJG-UHFFFAOYSA-N
XLogP3.89
TPSA43.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.36
LogP ≤ 53.89
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 2-ethyl-3-methyl-1-sulfanylidene-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 2-ethyl-3-methyl-1-sulfanylidene-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 931124) is 2-ethyl-3-methyl-1-sulfanylidene-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-ethyl-3-methyl-1-sulfanylidene-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 2-ethyl-3-methyl-1-sulfanylidene-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile is CCc1c(C)c(C#N)c2[nH]c3ccccc3n2c1=S.
What is the InChIKey of 2-ethyl-3-methyl-1-sulfanylidene-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is NGJUUKQVSBYTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3S/c1-3-10-9(2)11(8-16)14-17-12-6-4-5-7-13(12)18(14)15(10)19/h4-7,17H,3H2,1-2H3.
What are the key properties of 2-ethyl-3-methyl-1-sulfanylidene-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
2-ethyl-3-methyl-1-sulfanylidene-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 267.36 g/mol, XLogP of 3.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-methyl-1-sulfanylidene-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 931124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).