4-propan-2-yl-3-[2-(trifluoromethyl)phenyl]-1H-imidazole-2-thione

C13H13F3N2S — CID 64865289

IUPAC4-propan-2-yl-3-[2-(trifluoromethyl)phenyl]-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C13H13F3N2S/c1-8(2)11-7-17-12(19)18(11)10-6-4-3-5-9(10)13(14,15)16/h3-8H,1-2H3,(H,17,19)
InChIKeyGFZQENZEJKURHU-UHFFFAOYSA-N
MW286.32 g/mol
LogP4.68
Rot. Bonds2

About 4-propan-2-yl-3-[2-(trifluoromethyl)phenyl]-1H-imidazole-2-thione

4-propan-2-yl-3-[2-(trifluoromethyl)phenyl]-1H-imidazole-2-thione (PubChem CID 64865289) has the molecular formula C13H13F3N2S and a molecular weight of 286.32 g/mol. Its IUPAC name is 4-propan-2-yl-3-[2-(trifluoromethyl)phenyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-propan-2-yl-3-[2-(trifluoromethyl)phenyl]-1H-imidazole-2-thione
PubChem CID64865289
Molecular FormulaC13H13F3N2S
Molecular Weight286.32 g/mol
Exact Mass286.08
IUPAC Name4-propan-2-yl-3-[2-(trifluoromethyl)phenyl]-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C13H13F3N2S/c1-8(2)11-7-17-12(19)18(11)10-6-4-3-5-9(10)13(14,15)16/h3-8H,1-2H3,(H,17,19)
InChIKeyGFZQENZEJKURHU-UHFFFAOYSA-N
XLogP4.68
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 54.68
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-propan-2-yl-3-[2-(trifluoromethyl)phenyl]-1H-imidazole-2-thione?
The IUPAC name of 4-propan-2-yl-3-[2-(trifluoromethyl)phenyl]-1H-imidazole-2-thione (CID 64865289) is 4-propan-2-yl-3-[2-(trifluoromethyl)phenyl]-1H-imidazole-2-thione.
What is the SMILES notation for 4-propan-2-yl-3-[2-(trifluoromethyl)phenyl]-1H-imidazole-2-thione?
The canonical SMILES for 4-propan-2-yl-3-[2-(trifluoromethyl)phenyl]-1H-imidazole-2-thione is CC(C)c1c[nH]c(=S)n1-c1ccccc1C(F)(F)F.
What is the InChIKey of 4-propan-2-yl-3-[2-(trifluoromethyl)phenyl]-1H-imidazole-2-thione?
The InChIKey is GFZQENZEJKURHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2S/c1-8(2)11-7-17-12(19)18(11)10-6-4-3-5-9(10)13(14,15)16/h3-8H,1-2H3,(H,17,19).
What are the key properties of 4-propan-2-yl-3-[2-(trifluoromethyl)phenyl]-1H-imidazole-2-thione?
4-propan-2-yl-3-[2-(trifluoromethyl)phenyl]-1H-imidazole-2-thione has a molecular weight of 286.32 g/mol, XLogP of 4.68, 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-(trifluoromethyl)phenyl]-1H-imidazole-2-thione is sourced from PubChem (CID 64865289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).