6-bromo-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione

C12H12BrF3N2S — CID 115520857

IUPAC6-bromo-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione
SMILESFC(F)(F)CCCCn1c(=S)[nH]c2cc(Br)ccc21
InChIInChI=1S/C12H12BrF3N2S/c13-8-3-4-10-9(7-8)17-11(19)18(10)6-2-1-5-12(14,15)16/h3-4,7H,1-2,5-6H2,(H,17,19)
InChIKeyVTRWYIDZUILKLY-UHFFFAOYSA-N
MW353.21 g/mol
LogP5.19
Rot. Bonds4

About 6-bromo-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione

6-bromo-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione (PubChem CID 115520857) has the molecular formula C12H12BrF3N2S and a molecular weight of 353.21 g/mol. Its IUPAC name is 6-bromo-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-bromo-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione
PubChem CID115520857
Molecular FormulaC12H12BrF3N2S
Molecular Weight353.21 g/mol
Exact Mass351.99
IUPAC Name6-bromo-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione
SMILESFC(F)(F)CCCCn1c(=S)[nH]c2cc(Br)ccc21
InChIInChI=1S/C12H12BrF3N2S/c13-8-3-4-10-9(7-8)17-11(19)18(10)6-2-1-5-12(14,15)16/h3-4,7H,1-2,5-6H2,(H,17,19)
InChIKeyVTRWYIDZUILKLY-UHFFFAOYSA-N
XLogP5.19
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.21
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-chloro-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione
CID 115520840
6-bromo-3-pentyl-1H-benzimidazole-2-thione
CID 43659875
6-fluoro-3-(4,4,4-trifluorobutyl)-1H-benzimidazole-2-thione
CID 113327851
6-bromo-3-(3-pyrrolidin-1-ylpropyl)-1H-benzimidazole-2-thione
CID 62992183
5-methyl-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione
CID 115520864
6-fluoro-5-methoxy-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione
CID 115520845
6-bromo-3-(2-ethoxyethyl)-1H-benzimidazole-2-thione
CID 43661182
6-bromo-3-[2-(triazol-1-yl)ethyl]-1H-benzimidazole-2-thione
CID 113413013
2-[2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)ethoxy]acetamide
CID 106236013
6-bromo-3-(2-thiophen-3-ylethyl)-1H-benzimidazole-2-thione
CID 63546376
2-sulfanylidene-3-(4,4,4-trifluorobutyl)-1H-benzimidazole-5-carbonitrile
CID 104714600
6-bromo-3-[2-(4-methoxyphenyl)ethyl]-1H-benzimidazole-2-thione
CID 43659859

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-bromo-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione (CID 115520857) is 6-bromo-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-bromo-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-bromo-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione is FC(F)(F)CCCCn1c(=S)[nH]c2cc(Br)ccc21.
What is the InChIKey of 6-bromo-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione?
The InChIKey is VTRWYIDZUILKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3N2S/c13-8-3-4-10-9(7-8)17-11(19)18(10)6-2-1-5-12(14,15)16/h3-4,7H,1-2,5-6H2,(H,17,19).
What are the key properties of 6-bromo-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione?
6-bromo-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione has a molecular weight of 353.21 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 115520857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).