3-[4-bromo-2-(trifluoromethyl)phenyl]-4-tert-butyl-1H-imidazole-2-thione

C14H14BrF3N2S — CID 81338909

IUPAC3-[4-bromo-2-(trifluoromethyl)phenyl]-4-tert-butyl-1H-imidazole-2-thione
SMILESCC(C)(C)c1c[nH]c(=S)n1-c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C14H14BrF3N2S/c1-13(2,3)11-7-19-12(21)20(11)10-5-4-8(15)6-9(10)14(16,17)18/h4-7H,1-3H3,(H,19,21)
InChIKeyKJPUJDHPURSMGD-UHFFFAOYSA-N
MW379.25 g/mol
LogP5.61
Rot. Bonds1

About 3-[4-bromo-2-(trifluoromethyl)phenyl]-4-tert-butyl-1H-imidazole-2-thione

3-[4-bromo-2-(trifluoromethyl)phenyl]-4-tert-butyl-1H-imidazole-2-thione (PubChem CID 81338909) has the molecular formula C14H14BrF3N2S and a molecular weight of 379.25 g/mol. Its IUPAC name is 3-[4-bromo-2-(trifluoromethyl)phenyl]-4-tert-butyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[4-bromo-2-(trifluoromethyl)phenyl]-4-tert-butyl-1H-imidazole-2-thione
PubChem CID81338909
Molecular FormulaC14H14BrF3N2S
Molecular Weight379.25 g/mol
Exact Mass378.00
IUPAC Name3-[4-bromo-2-(trifluoromethyl)phenyl]-4-tert-butyl-1H-imidazole-2-thione
SMILESCC(C)(C)c1c[nH]c(=S)n1-c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C14H14BrF3N2S/c1-13(2,3)11-7-19-12(21)20(11)10-5-4-8(15)6-9(10)14(16,17)18/h4-7H,1-3H3,(H,19,21)
InChIKeyKJPUJDHPURSMGD-UHFFFAOYSA-N
XLogP5.61
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.25
LogP ≤ 55.61
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 3-[4-bromo-2-(trifluoromethyl)phenyl]-4-tert-butyl-1H-imidazole-2-thione?
The IUPAC name of 3-[4-bromo-2-(trifluoromethyl)phenyl]-4-tert-butyl-1H-imidazole-2-thione (CID 81338909) is 3-[4-bromo-2-(trifluoromethyl)phenyl]-4-tert-butyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-[4-bromo-2-(trifluoromethyl)phenyl]-4-tert-butyl-1H-imidazole-2-thione?
The canonical SMILES for 3-[4-bromo-2-(trifluoromethyl)phenyl]-4-tert-butyl-1H-imidazole-2-thione is CC(C)(C)c1c[nH]c(=S)n1-c1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 3-[4-bromo-2-(trifluoromethyl)phenyl]-4-tert-butyl-1H-imidazole-2-thione?
The InChIKey is KJPUJDHPURSMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrF3N2S/c1-13(2,3)11-7-19-12(21)20(11)10-5-4-8(15)6-9(10)14(16,17)18/h4-7H,1-3H3,(H,19,21).
What are the key properties of 3-[4-bromo-2-(trifluoromethyl)phenyl]-4-tert-butyl-1H-imidazole-2-thione?
3-[4-bromo-2-(trifluoromethyl)phenyl]-4-tert-butyl-1H-imidazole-2-thione has a molecular weight of 379.25 g/mol, XLogP of 5.61, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-2-(trifluoromethyl)phenyl]-4-tert-butyl-1H-imidazole-2-thione is sourced from PubChem (CID 81338909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).