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

C13H13F3N2S — CID 81334608

IUPAC4-ethyl-3-[4-methyl-3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione
SMILESCCc1c[nH]c(=S)n1-c1ccc(C)c(C(F)(F)F)c1
InChIInChI=1S/C13H13F3N2S/c1-3-9-7-17-12(19)18(9)10-5-4-8(2)11(6-10)13(14,15)16/h4-7H,3H2,1-2H3,(H,17,19)
InChIKeyJEXKMCOSVKGRTB-UHFFFAOYSA-N
MW286.32 g/mol
LogP4.42
Rot. Bonds2

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

4-ethyl-3-[4-methyl-3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione (PubChem CID 81334608) has the molecular formula C13H13F3N2S and a molecular weight of 286.32 g/mol. Its IUPAC name is 4-ethyl-3-[4-methyl-3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-ethyl-3-[4-methyl-3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione
PubChem CID81334608
Molecular FormulaC13H13F3N2S
Molecular Weight286.32 g/mol
Exact Mass286.08
IUPAC Name4-ethyl-3-[4-methyl-3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione
SMILESCCc1c[nH]c(=S)n1-c1ccc(C)c(C(F)(F)F)c1
InChIInChI=1S/C13H13F3N2S/c1-3-9-7-17-12(19)18(9)10-5-4-8(2)11(6-10)13(14,15)16/h4-7H,3H2,1-2H3,(H,17,19)
InChIKeyJEXKMCOSVKGRTB-UHFFFAOYSA-N
XLogP4.42
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 ≤ 54.42
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-ethyl-3-[4-methyl-3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione?
The IUPAC name of 4-ethyl-3-[4-methyl-3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione (CID 81334608) is 4-ethyl-3-[4-methyl-3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione.
What is the SMILES notation for 4-ethyl-3-[4-methyl-3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione?
The canonical SMILES for 4-ethyl-3-[4-methyl-3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione is CCc1c[nH]c(=S)n1-c1ccc(C)c(C(F)(F)F)c1.
What is the InChIKey of 4-ethyl-3-[4-methyl-3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione?
The InChIKey is JEXKMCOSVKGRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2S/c1-3-9-7-17-12(19)18(9)10-5-4-8(2)11(6-10)13(14,15)16/h4-7H,3H2,1-2H3,(H,17,19).
What are the key properties of 4-ethyl-3-[4-methyl-3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione?
4-ethyl-3-[4-methyl-3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione has a molecular weight of 286.32 g/mol, XLogP of 4.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[4-methyl-3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione is sourced from PubChem (CID 81334608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).