4-propan-2-yl-3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione

C8H11F3N2S — CID 64863165

IUPAC4-propan-2-yl-3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1CC(F)(F)F
InChIInChI=1S/C8H11F3N2S/c1-5(2)6-3-12-7(14)13(6)4-8(9,10)11/h3,5H,4H2,1-2H3,(H,12,14)
InChIKeyVZKGBLNRBOFOHJ-UHFFFAOYSA-N
MW224.25 g/mol
LogP3.23
Rot. Bonds2

About 4-propan-2-yl-3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione

4-propan-2-yl-3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione (PubChem CID 64863165) has the molecular formula C8H11F3N2S and a molecular weight of 224.25 g/mol. Its IUPAC name is 4-propan-2-yl-3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-propan-2-yl-3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione
PubChem CID64863165
Molecular FormulaC8H11F3N2S
Molecular Weight224.25 g/mol
Exact Mass224.06
IUPAC Name4-propan-2-yl-3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1CC(F)(F)F
InChIInChI=1S/C8H11F3N2S/c1-5(2)6-3-12-7(14)13(6)4-8(9,10)11/h3,5H,4H2,1-2H3,(H,12,14)
InChIKeyVZKGBLNRBOFOHJ-UHFFFAOYSA-N
XLogP3.23
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-propan-2-yl-3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione?
The IUPAC name of 4-propan-2-yl-3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione (CID 64863165) is 4-propan-2-yl-3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-propan-2-yl-3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione?
The canonical SMILES for 4-propan-2-yl-3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione is CC(C)c1c[nH]c(=S)n1CC(F)(F)F.
What is the InChIKey of 4-propan-2-yl-3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione?
The InChIKey is VZKGBLNRBOFOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2S/c1-5(2)6-3-12-7(14)13(6)4-8(9,10)11/h3,5H,4H2,1-2H3,(H,12,14).
What are the key properties of 4-propan-2-yl-3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione?
4-propan-2-yl-3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione has a molecular weight of 224.25 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione is sourced from PubChem (CID 64863165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).