5-(4-ethylphenyl)-3-[3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione

C18H15F3N2S — CID 4105276

IUPAC5-(4-ethylphenyl)-3-[3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione
SMILESCCc1ccc(-c2cn(-c3cccc(C(F)(F)F)c3)c(=S)[nH]2)cc1
InChIInChI=1S/C18H15F3N2S/c1-2-12-6-8-13(9-7-12)16-11-23(17(24)22-16)15-5-3-4-14(10-15)18(19,20)21/h3-11H,2H2,1H3,(H,22,24)
InChIKeySGIIFPVJWXZCDL-UHFFFAOYSA-N
MW348.39 g/mol
LogP5.78
Rot. Bonds3

About 5-(4-ethylphenyl)-3-[3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione

5-(4-ethylphenyl)-3-[3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione (PubChem CID 4105276) has the molecular formula C18H15F3N2S and a molecular weight of 348.39 g/mol. Its IUPAC name is 5-(4-ethylphenyl)-3-[3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name5-(4-ethylphenyl)-3-[3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione
PubChem CID4105276
Molecular FormulaC18H15F3N2S
Molecular Weight348.39 g/mol
Exact Mass348.09
IUPAC Name5-(4-ethylphenyl)-3-[3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione
SMILESCCc1ccc(-c2cn(-c3cccc(C(F)(F)F)c3)c(=S)[nH]2)cc1
InChIInChI=1S/C18H15F3N2S/c1-2-12-6-8-13(9-7-12)16-11-23(17(24)22-16)15-5-3-4-14(10-15)18(19,20)21/h3-11H,2H2,1H3,(H,22,24)
InChIKeySGIIFPVJWXZCDL-UHFFFAOYSA-N
XLogP5.78
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.39
LogP ≤ 55.78
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

5-(4-ethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione
CID 4084941
5-(4-bromophenyl)-3-[3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione
CID 4737319
6-(4-ethylphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione
CID 106516388
6-(4-ethylphenyl)-4-(trifluoromethyl)-1H-pyridin-2-one
CID 106516381
5-methyl-1-[3-(trifluoromethyl)phenyl]pyridine-2-thione
CID 18439312
1-(4-ethylphenyl)-2-sulfanylidene-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-diazinane-4,6-dione
CID 3483125
1-ethyl-4-[4-(trifluoromethyl)phenyl]benzene
CID 19095059
5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3-thione
CID 62410590
4-ethylphenol;1-methyl-3-(trifluoromethyl)benzene
CID 160700624
3-amino-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
CID 64571294
3-chloro-5-ethyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 63384058
[(4-ethylphenyl)-[3-(trifluoromethyl)phenyl]methyl]hydrazine
CID 105193954

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethylphenyl)-3-[3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione?
The IUPAC name of 5-(4-ethylphenyl)-3-[3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione (CID 4105276) is 5-(4-ethylphenyl)-3-[3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione.
What is the SMILES notation for 5-(4-ethylphenyl)-3-[3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione?
The canonical SMILES for 5-(4-ethylphenyl)-3-[3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione is CCc1ccc(-c2cn(-c3cccc(C(F)(F)F)c3)c(=S)[nH]2)cc1.
What is the InChIKey of 5-(4-ethylphenyl)-3-[3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione?
The InChIKey is SGIIFPVJWXZCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2S/c1-2-12-6-8-13(9-7-12)16-11-23(17(24)22-16)15-5-3-4-14(10-15)18(19,20)21/h3-11H,2H2,1H3,(H,22,24).
What are the key properties of 5-(4-ethylphenyl)-3-[3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione?
5-(4-ethylphenyl)-3-[3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione has a molecular weight of 348.39 g/mol, XLogP of 5.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethylphenyl)-3-[3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione is sourced from PubChem (CID 4105276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).