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

C14H12ClN3S — CID 54943845

IUPAC6-chloro-3-(2-pyridin-4-ylethyl)-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2cc(Cl)ccc2n1CCc1ccncc1
InChIInChI=1S/C14H12ClN3S/c15-11-1-2-13-12(9-11)17-14(19)18(13)8-5-10-3-6-16-7-4-10/h1-4,6-7,9H,5,8H2,(H,17,19)
InChIKeyRVBAYMAFMDMOBN-UHFFFAOYSA-N
MW289.79 g/mol
LogP3.99
Rot. Bonds3

About 6-chloro-3-(2-pyridin-4-ylethyl)-1H-benzimidazole-2-thione

6-chloro-3-(2-pyridin-4-ylethyl)-1H-benzimidazole-2-thione (PubChem CID 54943845) has the molecular formula C14H12ClN3S and a molecular weight of 289.79 g/mol. Its IUPAC name is 6-chloro-3-(2-pyridin-4-ylethyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-chloro-3-(2-pyridin-4-ylethyl)-1H-benzimidazole-2-thione
PubChem CID54943845
Molecular FormulaC14H12ClN3S
Molecular Weight289.79 g/mol
Exact Mass289.04
IUPAC Name6-chloro-3-(2-pyridin-4-ylethyl)-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2cc(Cl)ccc2n1CCc1ccncc1
InChIInChI=1S/C14H12ClN3S/c15-11-1-2-13-12(9-11)17-14(19)18(13)8-5-10-3-6-16-7-4-10/h1-4,6-7,9H,5,8H2,(H,17,19)
InChIKeyRVBAYMAFMDMOBN-UHFFFAOYSA-N
XLogP3.99
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.79
LogP ≤ 53.99
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 6-chloro-3-(2-pyridin-4-ylethyl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-chloro-3-(2-pyridin-4-ylethyl)-1H-benzimidazole-2-thione (CID 54943845) is 6-chloro-3-(2-pyridin-4-ylethyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-chloro-3-(2-pyridin-4-ylethyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-chloro-3-(2-pyridin-4-ylethyl)-1H-benzimidazole-2-thione is S=c1[nH]c2cc(Cl)ccc2n1CCc1ccncc1.
What is the InChIKey of 6-chloro-3-(2-pyridin-4-ylethyl)-1H-benzimidazole-2-thione?
The InChIKey is RVBAYMAFMDMOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3S/c15-11-1-2-13-12(9-11)17-14(19)18(13)8-5-10-3-6-16-7-4-10/h1-4,6-7,9H,5,8H2,(H,17,19).
What are the key properties of 6-chloro-3-(2-pyridin-4-ylethyl)-1H-benzimidazole-2-thione?
6-chloro-3-(2-pyridin-4-ylethyl)-1H-benzimidazole-2-thione has a molecular weight of 289.79 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(2-pyridin-4-ylethyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 54943845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).