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

C12H11F3N2S — CID 81336366

IUPAC4-methyl-3-[4-methyl-3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione
SMILESCc1ccc(-n2c(C)c[nH]c2=S)cc1C(F)(F)F
InChIInChI=1S/C12H11F3N2S/c1-7-3-4-9(5-10(7)12(13,14)15)17-8(2)6-16-11(17)18/h3-6H,1-2H3,(H,16,18)
InChIKeyGBGKQJPUMXQCTN-UHFFFAOYSA-N
MW272.30 g/mol
LogP4.17
Rot. Bonds1

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

4-methyl-3-[4-methyl-3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione (PubChem CID 81336366) has the molecular formula C12H11F3N2S and a molecular weight of 272.30 g/mol. Its IUPAC name is 4-methyl-3-[4-methyl-3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-methyl-3-[4-methyl-3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione
PubChem CID81336366
Molecular FormulaC12H11F3N2S
Molecular Weight272.30 g/mol
Exact Mass272.06
IUPAC Name4-methyl-3-[4-methyl-3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione
SMILESCc1ccc(-n2c(C)c[nH]c2=S)cc1C(F)(F)F
InChIInChI=1S/C12H11F3N2S/c1-7-3-4-9(5-10(7)12(13,14)15)17-8(2)6-16-11(17)18/h3-6H,1-2H3,(H,16,18)
InChIKeyGBGKQJPUMXQCTN-UHFFFAOYSA-N
XLogP4.17
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 54.17
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-methyl-3-[4-methyl-3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione?
The IUPAC name of 4-methyl-3-[4-methyl-3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione (CID 81336366) is 4-methyl-3-[4-methyl-3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione.
What is the SMILES notation for 4-methyl-3-[4-methyl-3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione?
The canonical SMILES for 4-methyl-3-[4-methyl-3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione is Cc1ccc(-n2c(C)c[nH]c2=S)cc1C(F)(F)F.
What is the InChIKey of 4-methyl-3-[4-methyl-3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione?
The InChIKey is GBGKQJPUMXQCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2S/c1-7-3-4-9(5-10(7)12(13,14)15)17-8(2)6-16-11(17)18/h3-6H,1-2H3,(H,16,18).
What are the key properties of 4-methyl-3-[4-methyl-3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione?
4-methyl-3-[4-methyl-3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione has a molecular weight of 272.30 g/mol, XLogP of 4.17, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[4-methyl-3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione is sourced from PubChem (CID 81336366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).