6-bromo-3-(2-methylcyclopentyl)-1H-benzimidazole-2-thione

C13H15BrN2S — CID 63547485

IUPAC6-bromo-3-(2-methylcyclopentyl)-1H-benzimidazole-2-thione
SMILESCC1CCCC1n1c(=S)[nH]c2cc(Br)ccc21
InChIInChI=1S/C13H15BrN2S/c1-8-3-2-4-11(8)16-12-6-5-9(14)7-10(12)15-13(16)17/h5-8,11H,2-4H2,1H3,(H,15,17)
InChIKeyXQLALZZWJMRZBB-UHFFFAOYSA-N
MW311.25 g/mol
LogP4.82
Rot. Bonds1

About 6-bromo-3-(2-methylcyclopentyl)-1H-benzimidazole-2-thione

6-bromo-3-(2-methylcyclopentyl)-1H-benzimidazole-2-thione (PubChem CID 63547485) has the molecular formula C13H15BrN2S and a molecular weight of 311.25 g/mol. Its IUPAC name is 6-bromo-3-(2-methylcyclopentyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-bromo-3-(2-methylcyclopentyl)-1H-benzimidazole-2-thione
PubChem CID63547485
Molecular FormulaC13H15BrN2S
Molecular Weight311.25 g/mol
Exact Mass310.01
IUPAC Name6-bromo-3-(2-methylcyclopentyl)-1H-benzimidazole-2-thione
SMILESCC1CCCC1n1c(=S)[nH]c2cc(Br)ccc21
InChIInChI=1S/C13H15BrN2S/c1-8-3-2-4-11(8)16-12-6-5-9(14)7-10(12)15-13(16)17/h5-8,11H,2-4H2,1H3,(H,15,17)
InChIKeyXQLALZZWJMRZBB-UHFFFAOYSA-N
XLogP4.82
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.25
LogP ≤ 54.82
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 6-bromo-3-(2-methylcyclopentyl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-bromo-3-(2-methylcyclopentyl)-1H-benzimidazole-2-thione (CID 63547485) is 6-bromo-3-(2-methylcyclopentyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-bromo-3-(2-methylcyclopentyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-bromo-3-(2-methylcyclopentyl)-1H-benzimidazole-2-thione is CC1CCCC1n1c(=S)[nH]c2cc(Br)ccc21.
What is the InChIKey of 6-bromo-3-(2-methylcyclopentyl)-1H-benzimidazole-2-thione?
The InChIKey is XQLALZZWJMRZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2S/c1-8-3-2-4-11(8)16-12-6-5-9(14)7-10(12)15-13(16)17/h5-8,11H,2-4H2,1H3,(H,15,17).
What are the key properties of 6-bromo-3-(2-methylcyclopentyl)-1H-benzimidazole-2-thione?
6-bromo-3-(2-methylcyclopentyl)-1H-benzimidazole-2-thione has a molecular weight of 311.25 g/mol, XLogP of 4.82, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(2-methylcyclopentyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 63547485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).