4-chloro-3-(2-methylcyclopentyl)-1H-benzimidazole-2-thione

C13H15ClN2S — CID 63547484

IUPAC4-chloro-3-(2-methylcyclopentyl)-1H-benzimidazole-2-thione
SMILESCC1CCCC1n1c(=S)[nH]c2cccc(Cl)c21
InChIInChI=1S/C13H15ClN2S/c1-8-4-2-7-11(8)16-12-9(14)5-3-6-10(12)15-13(16)17/h3,5-6,8,11H,2,4,7H2,1H3,(H,15,17)
InChIKeyDBOMIPXJICQUGA-UHFFFAOYSA-N
MW266.80 g/mol
LogP4.71
Rot. Bonds1

About 4-chloro-3-(2-methylcyclopentyl)-1H-benzimidazole-2-thione

4-chloro-3-(2-methylcyclopentyl)-1H-benzimidazole-2-thione (PubChem CID 63547484) has the molecular formula C13H15ClN2S and a molecular weight of 266.80 g/mol. Its IUPAC name is 4-chloro-3-(2-methylcyclopentyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name4-chloro-3-(2-methylcyclopentyl)-1H-benzimidazole-2-thione
PubChem CID63547484
Molecular FormulaC13H15ClN2S
Molecular Weight266.80 g/mol
Exact Mass266.06
IUPAC Name4-chloro-3-(2-methylcyclopentyl)-1H-benzimidazole-2-thione
SMILESCC1CCCC1n1c(=S)[nH]c2cccc(Cl)c21
InChIInChI=1S/C13H15ClN2S/c1-8-4-2-7-11(8)16-12-9(14)5-3-6-10(12)15-13(16)17/h3,5-6,8,11H,2,4,7H2,1H3,(H,15,17)
InChIKeyDBOMIPXJICQUGA-UHFFFAOYSA-N
XLogP4.71
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.80
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-chloro-3-(2-methylcyclopentyl)-1H-benzimidazole-2-thione?
The IUPAC name of 4-chloro-3-(2-methylcyclopentyl)-1H-benzimidazole-2-thione (CID 63547484) is 4-chloro-3-(2-methylcyclopentyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 4-chloro-3-(2-methylcyclopentyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 4-chloro-3-(2-methylcyclopentyl)-1H-benzimidazole-2-thione is CC1CCCC1n1c(=S)[nH]c2cccc(Cl)c21.
What is the InChIKey of 4-chloro-3-(2-methylcyclopentyl)-1H-benzimidazole-2-thione?
The InChIKey is DBOMIPXJICQUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2S/c1-8-4-2-7-11(8)16-12-9(14)5-3-6-10(12)15-13(16)17/h3,5-6,8,11H,2,4,7H2,1H3,(H,15,17).
What are the key properties of 4-chloro-3-(2-methylcyclopentyl)-1H-benzimidazole-2-thione?
4-chloro-3-(2-methylcyclopentyl)-1H-benzimidazole-2-thione has a molecular weight of 266.80 g/mol, XLogP of 4.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(2-methylcyclopentyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 63547484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).