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

C15H13N3S — CID 3371270

IUPAC3-propyl-1-sulfanylidene-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCCc1cc(=S)n2c([nH]c3ccccc32)c1C#N
InChIInChI=1S/C15H13N3S/c1-2-5-10-8-14(19)18-13-7-4-3-6-12(13)17-15(18)11(10)9-16/h3-4,6-8,17H,2,5H2,1H3
InChIKeyOZUDFMNCWCNUQS-UHFFFAOYSA-N
MW267.36 g/mol
LogP3.97
Rot. Bonds2

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

3-propyl-1-sulfanylidene-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 3371270) has the molecular formula C15H13N3S and a molecular weight of 267.36 g/mol. Its IUPAC name is 3-propyl-1-sulfanylidene-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name3-propyl-1-sulfanylidene-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID3371270
Molecular FormulaC15H13N3S
Molecular Weight267.36 g/mol
Exact Mass267.08
IUPAC Name3-propyl-1-sulfanylidene-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCCc1cc(=S)n2c([nH]c3ccccc32)c1C#N
InChIInChI=1S/C15H13N3S/c1-2-5-10-8-14(19)18-13-7-4-3-6-12(13)17-15(18)11(10)9-16/h3-4,6-8,17H,2,5H2,1H3
InChIKeyOZUDFMNCWCNUQS-UHFFFAOYSA-N
XLogP3.97
TPSA43.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.36
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Mercaptobenzimidazole
CID 707035
1-Methyl-1H-benzimidazole-2-thiol
CID 1522244
1-Phenyl-1H-benzimidazol-2-YL hydrosulfide
CID 720852
1,3-Dimethylbenzimidazoline-2-thione
CID 123191
11-Ethyl-13-sulfanyl-1,8-diazatricyclo[7.4.0.0,2,7]trideca-2,4,6,8,10,12-hexaene-10-carbonitrile
CID 3833874
1-Ethyl-1H-benzimidazole-2-thiol
CID 755555
11-Ethyl-13-oxo-1,8-diazatricyclo[7.4.0.0,2,7]trideca-2,4,6,9,11-pentaene-10-carbonitrile
CID 2114010
1,5-Dihydro-3-methyl-1-oxopyrido(1,2-a)benzimidazole-4-carbonitrile
CID 613997
1-(propan-2-yl)-1H-1,3-benzodiazole-2-thiol
CID 720070
2-Ethyl-1-mercapto-3-methylbenzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
CID 931124
1-oxo-3-propyl-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 855050
3-(2-Mercapto-benzoimidazol-1-yl)-propionitrile
CID 2809686

Frequently Asked Questions

What is the IUPAC name of 3-propyl-1-sulfanylidene-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 3-propyl-1-sulfanylidene-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 3371270) is 3-propyl-1-sulfanylidene-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 3-propyl-1-sulfanylidene-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 3-propyl-1-sulfanylidene-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile is CCCc1cc(=S)n2c([nH]c3ccccc32)c1C#N.
What is the InChIKey of 3-propyl-1-sulfanylidene-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is OZUDFMNCWCNUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3S/c1-2-5-10-8-14(19)18-13-7-4-3-6-12(13)17-15(18)11(10)9-16/h3-4,6-8,17H,2,5H2,1H3.
What are the key properties of 3-propyl-1-sulfanylidene-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
3-propyl-1-sulfanylidene-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 267.36 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-1-sulfanylidene-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 3371270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).