3-(3-bromo-4-fluorophenyl)-4-tert-butyl-1H-imidazole-2-thione

C13H14BrFN2S — CID 104780243

IUPAC3-(3-bromo-4-fluorophenyl)-4-tert-butyl-1H-imidazole-2-thione
SMILESCC(C)(C)c1c[nH]c(=S)n1-c1ccc(F)c(Br)c1
InChIInChI=1S/C13H14BrFN2S/c1-13(2,3)11-7-16-12(18)17(11)8-4-5-10(15)9(14)6-8/h4-7H,1-3H3,(H,16,18)
InChIKeyKMGIGUHIMYZHGF-UHFFFAOYSA-N
MW329.24 g/mol
LogP4.73
Rot. Bonds1

About 3-(3-bromo-4-fluorophenyl)-4-tert-butyl-1H-imidazole-2-thione

3-(3-bromo-4-fluorophenyl)-4-tert-butyl-1H-imidazole-2-thione (PubChem CID 104780243) has the molecular formula C13H14BrFN2S and a molecular weight of 329.24 g/mol. Its IUPAC name is 3-(3-bromo-4-fluorophenyl)-4-tert-butyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(3-bromo-4-fluorophenyl)-4-tert-butyl-1H-imidazole-2-thione
PubChem CID104780243
Molecular FormulaC13H14BrFN2S
Molecular Weight329.24 g/mol
Exact Mass328.00
IUPAC Name3-(3-bromo-4-fluorophenyl)-4-tert-butyl-1H-imidazole-2-thione
SMILESCC(C)(C)c1c[nH]c(=S)n1-c1ccc(F)c(Br)c1
InChIInChI=1S/C13H14BrFN2S/c1-13(2,3)11-7-16-12(18)17(11)8-4-5-10(15)9(14)6-8/h4-7H,1-3H3,(H,16,18)
InChIKeyKMGIGUHIMYZHGF-UHFFFAOYSA-N
XLogP4.73
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-bromo-4-fluorophenyl)-4-methyl-1H-imidazole-2-thione
CID 104780239
3-[4-bromo-3-(trifluoromethyl)phenyl]-4-tert-butyl-1H-imidazole-2-thione
CID 81339027
4-tert-butyl-3-(3-methoxyphenyl)-1H-imidazole-2-thione
CID 81339220
4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)-1H-imidazole-2-thione
CID 81335121
4-tert-butyl-3-[2-fluoro-5-(trifluoromethyl)phenyl]-1H-imidazole-2-thione
CID 81338926
4-tert-butyl-3-(3-chloro-4-methoxyphenyl)-1H-imidazole-2-thione
CID 81339504
4-tert-butyl-3-(5-chloro-2-methylphenyl)-1H-imidazole-2-thione
CID 81337759
3-[4-bromo-2-(trifluoromethyl)phenyl]-4-tert-butyl-1H-imidazole-2-thione
CID 81338909
4-tert-butyl-3-(2,4-dibromo-5-methoxyphenyl)-1H-imidazole-2-thione
CID 103416306
3-(5-bromo-2-methoxyphenyl)-4-tert-butyl-1H-imidazole-2-thione
CID 81335192
4-tert-butyl-3-(2,4,5-trichlorophenyl)-1H-imidazole-2-thione
CID 81338486
3-(4-bromo-3-chlorophenyl)-4-methyl-1H-imidazole-2-thione
CID 107614792

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-fluorophenyl)-4-tert-butyl-1H-imidazole-2-thione?
The IUPAC name of 3-(3-bromo-4-fluorophenyl)-4-tert-butyl-1H-imidazole-2-thione (CID 104780243) is 3-(3-bromo-4-fluorophenyl)-4-tert-butyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(3-bromo-4-fluorophenyl)-4-tert-butyl-1H-imidazole-2-thione?
The canonical SMILES for 3-(3-bromo-4-fluorophenyl)-4-tert-butyl-1H-imidazole-2-thione is CC(C)(C)c1c[nH]c(=S)n1-c1ccc(F)c(Br)c1.
What is the InChIKey of 3-(3-bromo-4-fluorophenyl)-4-tert-butyl-1H-imidazole-2-thione?
The InChIKey is KMGIGUHIMYZHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2S/c1-13(2,3)11-7-16-12(18)17(11)8-4-5-10(15)9(14)6-8/h4-7H,1-3H3,(H,16,18).
What are the key properties of 3-(3-bromo-4-fluorophenyl)-4-tert-butyl-1H-imidazole-2-thione?
3-(3-bromo-4-fluorophenyl)-4-tert-butyl-1H-imidazole-2-thione has a molecular weight of 329.24 g/mol, XLogP of 4.73, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-fluorophenyl)-4-tert-butyl-1H-imidazole-2-thione is sourced from PubChem (CID 104780243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).