4-tert-butyl-3-(2,2,3,3-tetrafluoropropyl)-1H-imidazole-2-thione

C10H14F4N2S — CID 106290531

IUPAC4-tert-butyl-3-(2,2,3,3-tetrafluoropropyl)-1H-imidazole-2-thione
SMILESCC(C)(C)c1c[nH]c(=S)n1CC(F)(F)C(F)F
InChIInChI=1S/C10H14F4N2S/c1-9(2,3)6-4-15-8(17)16(6)5-10(13,14)7(11)12/h4,7H,5H2,1-3H3,(H,15,17)
InChIKeyCUWFWPPHLIHNJZ-UHFFFAOYSA-N
MW270.30 g/mol
LogP3.74
Rot. Bonds3

About 4-tert-butyl-3-(2,2,3,3-tetrafluoropropyl)-1H-imidazole-2-thione

4-tert-butyl-3-(2,2,3,3-tetrafluoropropyl)-1H-imidazole-2-thione (PubChem CID 106290531) has the molecular formula C10H14F4N2S and a molecular weight of 270.30 g/mol. Its IUPAC name is 4-tert-butyl-3-(2,2,3,3-tetrafluoropropyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-tert-butyl-3-(2,2,3,3-tetrafluoropropyl)-1H-imidazole-2-thione
PubChem CID106290531
Molecular FormulaC10H14F4N2S
Molecular Weight270.30 g/mol
Exact Mass270.08
IUPAC Name4-tert-butyl-3-(2,2,3,3-tetrafluoropropyl)-1H-imidazole-2-thione
SMILESCC(C)(C)c1c[nH]c(=S)n1CC(F)(F)C(F)F
InChIInChI=1S/C10H14F4N2S/c1-9(2,3)6-4-15-8(17)16(6)5-10(13,14)7(11)12/h4,7H,5H2,1-3H3,(H,15,17)
InChIKeyCUWFWPPHLIHNJZ-UHFFFAOYSA-N
XLogP3.74
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-(2,2,3,3-tetrafluoropropyl)-1H-imidazole-2-thione?
The IUPAC name of 4-tert-butyl-3-(2,2,3,3-tetrafluoropropyl)-1H-imidazole-2-thione (CID 106290531) is 4-tert-butyl-3-(2,2,3,3-tetrafluoropropyl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-tert-butyl-3-(2,2,3,3-tetrafluoropropyl)-1H-imidazole-2-thione?
The canonical SMILES for 4-tert-butyl-3-(2,2,3,3-tetrafluoropropyl)-1H-imidazole-2-thione is CC(C)(C)c1c[nH]c(=S)n1CC(F)(F)C(F)F.
What is the InChIKey of 4-tert-butyl-3-(2,2,3,3-tetrafluoropropyl)-1H-imidazole-2-thione?
The InChIKey is CUWFWPPHLIHNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F4N2S/c1-9(2,3)6-4-15-8(17)16(6)5-10(13,14)7(11)12/h4,7H,5H2,1-3H3,(H,15,17).
What are the key properties of 4-tert-butyl-3-(2,2,3,3-tetrafluoropropyl)-1H-imidazole-2-thione?
4-tert-butyl-3-(2,2,3,3-tetrafluoropropyl)-1H-imidazole-2-thione has a molecular weight of 270.30 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-(2,2,3,3-tetrafluoropropyl)-1H-imidazole-2-thione is sourced from PubChem (CID 106290531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).