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

C18H15F3N2OS — CID 4084941

IUPAC5-(4-ethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione
SMILESCCOc1ccc(-c2cn(-c3cccc(C(F)(F)F)c3)c(=S)[nH]2)cc1
InChIInChI=1S/C18H15F3N2OS/c1-2-24-15-8-6-12(7-9-15)16-11-23(17(25)22-16)14-5-3-4-13(10-14)18(19,20)21/h3-11H,2H2,1H3,(H,22,25)
InChIKeyCXDLLAHHJPGLQN-UHFFFAOYSA-N
MW364.39 g/mol
LogP5.62
Rot. Bonds4

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

5-(4-ethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione (PubChem CID 4084941) has the molecular formula C18H15F3N2OS and a molecular weight of 364.39 g/mol. Its IUPAC name is 5-(4-ethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name5-(4-ethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione
PubChem CID4084941
Molecular FormulaC18H15F3N2OS
Molecular Weight364.39 g/mol
Exact Mass364.09
IUPAC Name5-(4-ethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione
SMILESCCOc1ccc(-c2cn(-c3cccc(C(F)(F)F)c3)c(=S)[nH]2)cc1
InChIInChI=1S/C18H15F3N2OS/c1-2-24-15-8-6-12(7-9-15)16-11-23(17(25)22-16)14-5-3-4-13(10-14)18(19,20)21/h3-11H,2H2,1H3,(H,22,25)
InChIKeyCXDLLAHHJPGLQN-UHFFFAOYSA-N
XLogP5.62
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.39
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-(4-ethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione?
The IUPAC name of 5-(4-ethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione (CID 4084941) is 5-(4-ethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione.
What is the SMILES notation for 5-(4-ethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione?
The canonical SMILES for 5-(4-ethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione is CCOc1ccc(-c2cn(-c3cccc(C(F)(F)F)c3)c(=S)[nH]2)cc1.
What is the InChIKey of 5-(4-ethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione?
The InChIKey is CXDLLAHHJPGLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2OS/c1-2-24-15-8-6-12(7-9-15)16-11-23(17(25)22-16)14-5-3-4-13(10-14)18(19,20)21/h3-11H,2H2,1H3,(H,22,25).
What are the key properties of 5-(4-ethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione?
5-(4-ethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione has a molecular weight of 364.39 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione is sourced from PubChem (CID 4084941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).