4-ethyl-3-(2,3,5-trifluorophenyl)-1H-imidazole-2-thione

C11H9F3N2S — CID 81336033

IUPAC4-ethyl-3-(2,3,5-trifluorophenyl)-1H-imidazole-2-thione
SMILESCCc1c[nH]c(=S)n1-c1cc(F)cc(F)c1F
InChIInChI=1S/C11H9F3N2S/c1-2-7-5-15-11(17)16(7)9-4-6(12)3-8(13)10(9)14/h3-5H,2H2,1H3,(H,15,17)
InChIKeyXQHZCRJEPDUEGU-UHFFFAOYSA-N
MW258.27 g/mol
LogP3.51
Rot. Bonds2

About 4-ethyl-3-(2,3,5-trifluorophenyl)-1H-imidazole-2-thione

4-ethyl-3-(2,3,5-trifluorophenyl)-1H-imidazole-2-thione (PubChem CID 81336033) has the molecular formula C11H9F3N2S and a molecular weight of 258.27 g/mol. Its IUPAC name is 4-ethyl-3-(2,3,5-trifluorophenyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-ethyl-3-(2,3,5-trifluorophenyl)-1H-imidazole-2-thione
PubChem CID81336033
Molecular FormulaC11H9F3N2S
Molecular Weight258.27 g/mol
Exact Mass258.04
IUPAC Name4-ethyl-3-(2,3,5-trifluorophenyl)-1H-imidazole-2-thione
SMILESCCc1c[nH]c(=S)n1-c1cc(F)cc(F)c1F
InChIInChI=1S/C11H9F3N2S/c1-2-7-5-15-11(17)16(7)9-4-6(12)3-8(13)10(9)14/h3-5H,2H2,1H3,(H,15,17)
InChIKeyXQHZCRJEPDUEGU-UHFFFAOYSA-N
XLogP3.51
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(3,5-difluorophenyl)-4-ethyl-1H-imidazole-2-thione
CID 81338772
3-(5-bromo-2,4-difluorophenyl)-4-ethyl-1H-imidazole-2-thione
CID 102854487
4-ethyl-3-(4-fluoro-2-iodophenyl)-1H-imidazole-2-thione
CID 81335592
3-(2-bromo-4-fluorophenyl)-4-ethyl-1H-imidazole-2-thione
CID 81339618
4-ethyl-3-(3-fluorophenyl)-1H-imidazole-2-thione
CID 81338745
5-sulfanylidene-4-(2,3,5-trifluorophenyl)-1,2,4-triazolidin-3-one
CID 62896332
4-ethyl-3-[4-methyl-3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione
CID 81334608
4-ethyl-3-(2-methoxy-5-methylphenyl)-1H-imidazole-2-thione
CID 81337916
3-(2-ethoxyphenyl)-4-ethyl-1H-imidazole-2-thione
CID 81337921
2,5-dimethyl-1-(2,3,5-trifluorophenyl)pyrrole
CID 55211317
3-(2,3,5-trifluorophenyl)-1H-benzimidazole-2-thione
CID 62813883
3,4-diethyl-1H-imidazole-2-thione
CID 81337784

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(2,3,5-trifluorophenyl)-1H-imidazole-2-thione?
The IUPAC name of 4-ethyl-3-(2,3,5-trifluorophenyl)-1H-imidazole-2-thione (CID 81336033) is 4-ethyl-3-(2,3,5-trifluorophenyl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-ethyl-3-(2,3,5-trifluorophenyl)-1H-imidazole-2-thione?
The canonical SMILES for 4-ethyl-3-(2,3,5-trifluorophenyl)-1H-imidazole-2-thione is CCc1c[nH]c(=S)n1-c1cc(F)cc(F)c1F.
What is the InChIKey of 4-ethyl-3-(2,3,5-trifluorophenyl)-1H-imidazole-2-thione?
The InChIKey is XQHZCRJEPDUEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2S/c1-2-7-5-15-11(17)16(7)9-4-6(12)3-8(13)10(9)14/h3-5H,2H2,1H3,(H,15,17).
What are the key properties of 4-ethyl-3-(2,3,5-trifluorophenyl)-1H-imidazole-2-thione?
4-ethyl-3-(2,3,5-trifluorophenyl)-1H-imidazole-2-thione has a molecular weight of 258.27 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(2,3,5-trifluorophenyl)-1H-imidazole-2-thione is sourced from PubChem (CID 81336033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).