6-bromo-5-fluoro-3-(5-methylhexan-2-yl)-1H-benzimidazole-2-thione

C14H18BrFN2S — CID 66088418

IUPAC6-bromo-5-fluoro-3-(5-methylhexan-2-yl)-1H-benzimidazole-2-thione
SMILESCC(C)CCC(C)n1c(=S)[nH]c2cc(Br)c(F)cc21
InChIInChI=1S/C14H18BrFN2S/c1-8(2)4-5-9(3)18-13-7-11(16)10(15)6-12(13)17-14(18)19/h6-9H,4-5H2,1-3H3,(H,17,19)
InChIKeySTYQXVGGDGQRLL-UHFFFAOYSA-N
MW345.28 g/mol
LogP5.60
Rot. Bonds4

About 6-bromo-5-fluoro-3-(5-methylhexan-2-yl)-1H-benzimidazole-2-thione

6-bromo-5-fluoro-3-(5-methylhexan-2-yl)-1H-benzimidazole-2-thione (PubChem CID 66088418) has the molecular formula C14H18BrFN2S and a molecular weight of 345.28 g/mol. Its IUPAC name is 6-bromo-5-fluoro-3-(5-methylhexan-2-yl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-bromo-5-fluoro-3-(5-methylhexan-2-yl)-1H-benzimidazole-2-thione
PubChem CID66088418
Molecular FormulaC14H18BrFN2S
Molecular Weight345.28 g/mol
Exact Mass344.04
IUPAC Name6-bromo-5-fluoro-3-(5-methylhexan-2-yl)-1H-benzimidazole-2-thione
SMILESCC(C)CCC(C)n1c(=S)[nH]c2cc(Br)c(F)cc21
InChIInChI=1S/C14H18BrFN2S/c1-8(2)4-5-9(3)18-13-7-11(16)10(15)6-12(13)17-14(18)19/h6-9H,4-5H2,1-3H3,(H,17,19)
InChIKeySTYQXVGGDGQRLL-UHFFFAOYSA-N
XLogP5.60
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.28
LogP ≤ 55.60
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-5-fluoro-3-(5-methylhexan-2-yl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-bromo-5-fluoro-3-(5-methylhexan-2-yl)-1H-benzimidazole-2-thione (CID 66088418) is 6-bromo-5-fluoro-3-(5-methylhexan-2-yl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-bromo-5-fluoro-3-(5-methylhexan-2-yl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-bromo-5-fluoro-3-(5-methylhexan-2-yl)-1H-benzimidazole-2-thione is CC(C)CCC(C)n1c(=S)[nH]c2cc(Br)c(F)cc21.
What is the InChIKey of 6-bromo-5-fluoro-3-(5-methylhexan-2-yl)-1H-benzimidazole-2-thione?
The InChIKey is STYQXVGGDGQRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN2S/c1-8(2)4-5-9(3)18-13-7-11(16)10(15)6-12(13)17-14(18)19/h6-9H,4-5H2,1-3H3,(H,17,19).
What are the key properties of 6-bromo-5-fluoro-3-(5-methylhexan-2-yl)-1H-benzimidazole-2-thione?
6-bromo-5-fluoro-3-(5-methylhexan-2-yl)-1H-benzimidazole-2-thione has a molecular weight of 345.28 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-fluoro-3-(5-methylhexan-2-yl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 66088418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).