3-(2-pyridin-4-ylethyl)-1H-benzimidazole-2-thione

C14H13N3S — CID 3032601

IUPAC3-(2-pyridin-4-ylethyl)-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2ccccc2n1CCc1ccncc1
InChIInChI=1S/C14H13N3S/c18-14-16-12-3-1-2-4-13(12)17(14)10-7-11-5-8-15-9-6-11/h1-6,8-9H,7,10H2,(H,16,18)
InChIKeyGLGXJLSKHKTERR-UHFFFAOYSA-N
MW255.35 g/mol
LogP3.34
Rot. Bonds3

About 3-(2-pyridin-4-ylethyl)-1H-benzimidazole-2-thione

3-(2-pyridin-4-ylethyl)-1H-benzimidazole-2-thione (PubChem CID 3032601) has the molecular formula C14H13N3S and a molecular weight of 255.35 g/mol. Its IUPAC name is 3-(2-pyridin-4-ylethyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(2-pyridin-4-ylethyl)-1H-benzimidazole-2-thione
PubChem CID3032601
Molecular FormulaC14H13N3S
Molecular Weight255.35 g/mol
Exact Mass255.08
IUPAC Name3-(2-pyridin-4-ylethyl)-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2ccccc2n1CCc1ccncc1
InChIInChI=1S/C14H13N3S/c18-14-16-12-3-1-2-4-13(12)17(14)10-7-11-5-8-15-9-6-11/h1-6,8-9H,7,10H2,(H,16,18)
InChIKeyGLGXJLSKHKTERR-UHFFFAOYSA-N
XLogP3.34
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.35
LogP ≤ 53.34
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-(2-pyridin-4-ylethyl)-1H-benzimidazole-2-thione?
The IUPAC name of 3-(2-pyridin-4-ylethyl)-1H-benzimidazole-2-thione (CID 3032601) is 3-(2-pyridin-4-ylethyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(2-pyridin-4-ylethyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(2-pyridin-4-ylethyl)-1H-benzimidazole-2-thione is S=c1[nH]c2ccccc2n1CCc1ccncc1.
What is the InChIKey of 3-(2-pyridin-4-ylethyl)-1H-benzimidazole-2-thione?
The InChIKey is GLGXJLSKHKTERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3S/c18-14-16-12-3-1-2-4-13(12)17(14)10-7-11-5-8-15-9-6-11/h1-6,8-9H,7,10H2,(H,16,18).
What are the key properties of 3-(2-pyridin-4-ylethyl)-1H-benzimidazole-2-thione?
3-(2-pyridin-4-ylethyl)-1H-benzimidazole-2-thione has a molecular weight of 255.35 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-pyridin-4-ylethyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 3032601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).