4-tert-butyl-3-[2-fluoro-5-(trifluoromethyl)phenyl]-1H-imidazole-2-thione

C14H14F4N2S — CID 81338926

IUPAC4-tert-butyl-3-[2-fluoro-5-(trifluoromethyl)phenyl]-1H-imidazole-2-thione
SMILESCC(C)(C)c1c[nH]c(=S)n1-c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C14H14F4N2S/c1-13(2,3)11-7-19-12(21)20(11)10-6-8(14(16,17)18)4-5-9(10)15/h4-7H,1-3H3,(H,19,21)
InChIKeyBVGNMIUWVDLSSD-UHFFFAOYSA-N
MW318.34 g/mol
LogP4.99
Rot. Bonds1

About 4-tert-butyl-3-[2-fluoro-5-(trifluoromethyl)phenyl]-1H-imidazole-2-thione

4-tert-butyl-3-[2-fluoro-5-(trifluoromethyl)phenyl]-1H-imidazole-2-thione (PubChem CID 81338926) has the molecular formula C14H14F4N2S and a molecular weight of 318.34 g/mol. Its IUPAC name is 4-tert-butyl-3-[2-fluoro-5-(trifluoromethyl)phenyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-tert-butyl-3-[2-fluoro-5-(trifluoromethyl)phenyl]-1H-imidazole-2-thione
PubChem CID81338926
Molecular FormulaC14H14F4N2S
Molecular Weight318.34 g/mol
Exact Mass318.08
IUPAC Name4-tert-butyl-3-[2-fluoro-5-(trifluoromethyl)phenyl]-1H-imidazole-2-thione
SMILESCC(C)(C)c1c[nH]c(=S)n1-c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C14H14F4N2S/c1-13(2,3)11-7-19-12(21)20(11)10-6-8(14(16,17)18)4-5-9(10)15/h4-7H,1-3H3,(H,19,21)
InChIKeyBVGNMIUWVDLSSD-UHFFFAOYSA-N
XLogP4.99
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 54.99
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 4-tert-butyl-3-[2-fluoro-5-(trifluoromethyl)phenyl]-1H-imidazole-2-thione?
The IUPAC name of 4-tert-butyl-3-[2-fluoro-5-(trifluoromethyl)phenyl]-1H-imidazole-2-thione (CID 81338926) is 4-tert-butyl-3-[2-fluoro-5-(trifluoromethyl)phenyl]-1H-imidazole-2-thione.
What is the SMILES notation for 4-tert-butyl-3-[2-fluoro-5-(trifluoromethyl)phenyl]-1H-imidazole-2-thione?
The canonical SMILES for 4-tert-butyl-3-[2-fluoro-5-(trifluoromethyl)phenyl]-1H-imidazole-2-thione is CC(C)(C)c1c[nH]c(=S)n1-c1cc(C(F)(F)F)ccc1F.
What is the InChIKey of 4-tert-butyl-3-[2-fluoro-5-(trifluoromethyl)phenyl]-1H-imidazole-2-thione?
The InChIKey is BVGNMIUWVDLSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F4N2S/c1-13(2,3)11-7-19-12(21)20(11)10-6-8(14(16,17)18)4-5-9(10)15/h4-7H,1-3H3,(H,19,21).
What are the key properties of 4-tert-butyl-3-[2-fluoro-5-(trifluoromethyl)phenyl]-1H-imidazole-2-thione?
4-tert-butyl-3-[2-fluoro-5-(trifluoromethyl)phenyl]-1H-imidazole-2-thione has a molecular weight of 318.34 g/mol, XLogP of 4.99, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-[2-fluoro-5-(trifluoromethyl)phenyl]-1H-imidazole-2-thione is sourced from PubChem (CID 81338926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).