6-bromo-3-[1-(2-fluorophenyl)ethyl]-1H-benzimidazole-2-thione

C15H12BrFN2S — CID 63547643

IUPAC6-bromo-3-[1-(2-fluorophenyl)ethyl]-1H-benzimidazole-2-thione
SMILESCC(c1ccccc1F)n1c(=S)[nH]c2cc(Br)ccc21
InChIInChI=1S/C15H12BrFN2S/c1-9(11-4-2-3-5-12(11)17)19-14-7-6-10(16)8-13(14)18-15(19)20/h2-9H,1H3,(H,18,20)
InChIKeySICCCHVISRANDI-UHFFFAOYSA-N
MW351.24 g/mol
LogP5.21
Rot. Bonds2

About 6-bromo-3-[1-(2-fluorophenyl)ethyl]-1H-benzimidazole-2-thione

6-bromo-3-[1-(2-fluorophenyl)ethyl]-1H-benzimidazole-2-thione (PubChem CID 63547643) has the molecular formula C15H12BrFN2S and a molecular weight of 351.24 g/mol. Its IUPAC name is 6-bromo-3-[1-(2-fluorophenyl)ethyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-bromo-3-[1-(2-fluorophenyl)ethyl]-1H-benzimidazole-2-thione
PubChem CID63547643
Molecular FormulaC15H12BrFN2S
Molecular Weight351.24 g/mol
Exact Mass349.99
IUPAC Name6-bromo-3-[1-(2-fluorophenyl)ethyl]-1H-benzimidazole-2-thione
SMILESCC(c1ccccc1F)n1c(=S)[nH]c2cc(Br)ccc21
InChIInChI=1S/C15H12BrFN2S/c1-9(11-4-2-3-5-12(11)17)19-14-7-6-10(16)8-13(14)18-15(19)20/h2-9H,1H3,(H,18,20)
InChIKeySICCCHVISRANDI-UHFFFAOYSA-N
XLogP5.21
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.24
LogP ≤ 55.21
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-[1-(2-fluorophenyl)ethyl]-1H-benzimidazole-2-thione?
The IUPAC name of 6-bromo-3-[1-(2-fluorophenyl)ethyl]-1H-benzimidazole-2-thione (CID 63547643) is 6-bromo-3-[1-(2-fluorophenyl)ethyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-bromo-3-[1-(2-fluorophenyl)ethyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 6-bromo-3-[1-(2-fluorophenyl)ethyl]-1H-benzimidazole-2-thione is CC(c1ccccc1F)n1c(=S)[nH]c2cc(Br)ccc21.
What is the InChIKey of 6-bromo-3-[1-(2-fluorophenyl)ethyl]-1H-benzimidazole-2-thione?
The InChIKey is SICCCHVISRANDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2S/c1-9(11-4-2-3-5-12(11)17)19-14-7-6-10(16)8-13(14)18-15(19)20/h2-9H,1H3,(H,18,20).
What are the key properties of 6-bromo-3-[1-(2-fluorophenyl)ethyl]-1H-benzimidazole-2-thione?
6-bromo-3-[1-(2-fluorophenyl)ethyl]-1H-benzimidazole-2-thione has a molecular weight of 351.24 g/mol, XLogP of 5.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[1-(2-fluorophenyl)ethyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 63547643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).