3-[2-methyl-5-(trifluoromethyl)phenyl]-1H-imidazole-2-thione

C11H9F3N2S — CID 66475849

IUPAC3-[2-methyl-5-(trifluoromethyl)phenyl]-1H-imidazole-2-thione
SMILESCc1ccc(C(F)(F)F)cc1-n1cc[nH]c1=S
InChIInChI=1S/C11H9F3N2S/c1-7-2-3-8(11(12,13)14)6-9(7)16-5-4-15-10(16)17/h2-6H,1H3,(H,15,17)
InChIKeyVAQLHILXAVUIDB-UHFFFAOYSA-N
MW258.27 g/mol
LogP3.86
Rot. Bonds1

About 3-[2-methyl-5-(trifluoromethyl)phenyl]-1H-imidazole-2-thione

3-[2-methyl-5-(trifluoromethyl)phenyl]-1H-imidazole-2-thione (PubChem CID 66475849) has the molecular formula C11H9F3N2S and a molecular weight of 258.27 g/mol. Its IUPAC name is 3-[2-methyl-5-(trifluoromethyl)phenyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[2-methyl-5-(trifluoromethyl)phenyl]-1H-imidazole-2-thione
PubChem CID66475849
Molecular FormulaC11H9F3N2S
Molecular Weight258.27 g/mol
Exact Mass258.04
IUPAC Name3-[2-methyl-5-(trifluoromethyl)phenyl]-1H-imidazole-2-thione
SMILESCc1ccc(C(F)(F)F)cc1-n1cc[nH]c1=S
InChIInChI=1S/C11H9F3N2S/c1-7-2-3-8(11(12,13)14)6-9(7)16-5-4-15-10(16)17/h2-6H,1H3,(H,15,17)
InChIKeyVAQLHILXAVUIDB-UHFFFAOYSA-N
XLogP3.86
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-bromo-5-(trifluoromethyl)phenyl]-1H-imidazole-2-thione
CID 114043076
4-methyl-3-[2-methyl-5-(trifluoromethyl)phenyl]-1H-imidazole-2-thione
CID 81334646
3-[3,5-bis(trifluoromethyl)phenyl]-1H-imidazole-2-thione
CID 139176798
N-(3-chloro-2-fluoro-4-methylphenyl)-N-ethyl-2-[2-methyl-6-(2-sulfanylidene-1H-imidazol-3-yl)-4-(trifluoromethyl)phenyl]acetamide
CID 171837215
1-methyl-4-[2-methyl-5-(trifluoromethyl)phenyl]piperazine
CID 70812559
3-[2-chloro-5-(trifluoromethyl)phenyl]-5-methyl-1H-imidazole-2-thione
CID 81335715
3-(2-fluorophenyl)-1H-imidazole-2-thione
CID 29062783
4-tert-butyl-3-[2-fluoro-5-(trifluoromethyl)phenyl]-1H-imidazole-2-thione
CID 81338926
3-methyl-1-[2-methyl-5-(trifluoromethyl)phenyl]piperazine
CID 66477775
1-tert-butyl-4-[2-methyl-5-(trifluoromethyl)phenyl]piperazine
CID 130454920
N-(2-methylpropyl)-1-[2-methyl-5-(trifluoromethyl)phenyl]imidazol-2-amine
CID 106575920
3-methyl-5-(trifluoromethyl)-1H-pyridine-2-thione
CID 97033267

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-5-(trifluoromethyl)phenyl]-1H-imidazole-2-thione?
The IUPAC name of 3-[2-methyl-5-(trifluoromethyl)phenyl]-1H-imidazole-2-thione (CID 66475849) is 3-[2-methyl-5-(trifluoromethyl)phenyl]-1H-imidazole-2-thione.
What is the SMILES notation for 3-[2-methyl-5-(trifluoromethyl)phenyl]-1H-imidazole-2-thione?
The canonical SMILES for 3-[2-methyl-5-(trifluoromethyl)phenyl]-1H-imidazole-2-thione is Cc1ccc(C(F)(F)F)cc1-n1cc[nH]c1=S.
What is the InChIKey of 3-[2-methyl-5-(trifluoromethyl)phenyl]-1H-imidazole-2-thione?
The InChIKey is VAQLHILXAVUIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2S/c1-7-2-3-8(11(12,13)14)6-9(7)16-5-4-15-10(16)17/h2-6H,1H3,(H,15,17).
What are the key properties of 3-[2-methyl-5-(trifluoromethyl)phenyl]-1H-imidazole-2-thione?
3-[2-methyl-5-(trifluoromethyl)phenyl]-1H-imidazole-2-thione has a molecular weight of 258.27 g/mol, XLogP of 3.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-5-(trifluoromethyl)phenyl]-1H-imidazole-2-thione is sourced from PubChem (CID 66475849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).