6-bromo-3-cyclohexyl-5-fluoro-1H-benzimidazole-2-thione

C13H14BrFN2S — CID 66087816

IUPAC6-bromo-3-cyclohexyl-5-fluoro-1H-benzimidazole-2-thione
SMILESFc1cc2c(cc1Br)[nH]c(=S)n2C1CCCCC1
InChIInChI=1S/C13H14BrFN2S/c14-9-6-11-12(7-10(9)15)17(13(18)16-11)8-4-2-1-3-5-8/h6-8H,1-5H2,(H,16,18)
InChIKeyIFJXMYNKUSBJPO-UHFFFAOYSA-N
MW329.24 g/mol
LogP5.11
Rot. Bonds1

About 6-bromo-3-cyclohexyl-5-fluoro-1H-benzimidazole-2-thione

6-bromo-3-cyclohexyl-5-fluoro-1H-benzimidazole-2-thione (PubChem CID 66087816) has the molecular formula C13H14BrFN2S and a molecular weight of 329.24 g/mol. Its IUPAC name is 6-bromo-3-cyclohexyl-5-fluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-bromo-3-cyclohexyl-5-fluoro-1H-benzimidazole-2-thione
PubChem CID66087816
Molecular FormulaC13H14BrFN2S
Molecular Weight329.24 g/mol
Exact Mass328.00
IUPAC Name6-bromo-3-cyclohexyl-5-fluoro-1H-benzimidazole-2-thione
SMILESFc1cc2c(cc1Br)[nH]c(=S)n2C1CCCCC1
InChIInChI=1S/C13H14BrFN2S/c14-9-6-11-12(7-10(9)15)17(13(18)16-11)8-4-2-1-3-5-8/h6-8H,1-5H2,(H,16,18)
InChIKeyIFJXMYNKUSBJPO-UHFFFAOYSA-N
XLogP5.11
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.24
LogP ≤ 55.11
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-cyclohexyl-5-fluoro-1H-benzimidazole-2-thione?
The IUPAC name of 6-bromo-3-cyclohexyl-5-fluoro-1H-benzimidazole-2-thione (CID 66087816) is 6-bromo-3-cyclohexyl-5-fluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-bromo-3-cyclohexyl-5-fluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 6-bromo-3-cyclohexyl-5-fluoro-1H-benzimidazole-2-thione is Fc1cc2c(cc1Br)[nH]c(=S)n2C1CCCCC1.
What is the InChIKey of 6-bromo-3-cyclohexyl-5-fluoro-1H-benzimidazole-2-thione?
The InChIKey is IFJXMYNKUSBJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2S/c14-9-6-11-12(7-10(9)15)17(13(18)16-11)8-4-2-1-3-5-8/h6-8H,1-5H2,(H,16,18).
What are the key properties of 6-bromo-3-cyclohexyl-5-fluoro-1H-benzimidazole-2-thione?
6-bromo-3-cyclohexyl-5-fluoro-1H-benzimidazole-2-thione has a molecular weight of 329.24 g/mol, XLogP of 5.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-cyclohexyl-5-fluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 66087816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).