1-butan-2-ylsulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

C17H17N3S — CID 3905734

IUPAC1-butan-2-ylsulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCC(C)Sc1cc(C)c(C#N)c2nc3ccccc3n12
InChIInChI=1S/C17H17N3S/c1-4-12(3)21-16-9-11(2)13(10-18)17-19-14-7-5-6-8-15(14)20(16)17/h5-9,12H,4H2,1-3H3
InChIKeyOGWJUJOLQLIIFL-UHFFFAOYSA-N
MW295.41 g/mol
LogP4.56
Rot. Bonds3

About 1-butan-2-ylsulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

1-butan-2-ylsulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 3905734) has the molecular formula C17H17N3S and a molecular weight of 295.41 g/mol. Its IUPAC name is 1-butan-2-ylsulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-butan-2-ylsulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID3905734
Molecular FormulaC17H17N3S
Molecular Weight295.41 g/mol
Exact Mass295.11
IUPAC Name1-butan-2-ylsulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCC(C)Sc1cc(C)c(C#N)c2nc3ccccc3n12
InChIInChI=1S/C17H17N3S/c1-4-12(3)21-16-9-11(2)13(10-18)17-19-14-7-5-6-8-15(14)20(16)17/h5-9,12H,4H2,1-3H3
InChIKeyOGWJUJOLQLIIFL-UHFFFAOYSA-N
XLogP4.56
TPSA41.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-butan-2-ylsulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-ylsulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 1-butan-2-ylsulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (CID 3905734) is 1-butan-2-ylsulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-butan-2-ylsulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 1-butan-2-ylsulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is CCC(C)Sc1cc(C)c(C#N)c2nc3ccccc3n12.
What is the InChIKey of 1-butan-2-ylsulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is OGWJUJOLQLIIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3S/c1-4-12(3)21-16-9-11(2)13(10-18)17-19-14-7-5-6-8-15(14)20(16)17/h5-9,12H,4H2,1-3H3.
What are the key properties of 1-butan-2-ylsulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
1-butan-2-ylsulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 295.41 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-ylsulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 3905734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).