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

C16H11F3N2S — CID 3374630

IUPAC5-phenyl-3-[3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione
SMILESFC(F)(F)c1cccc(-n2cc(-c3ccccc3)[nH]c2=S)c1
InChIInChI=1S/C16H11F3N2S/c17-16(18,19)12-7-4-8-13(9-12)21-10-14(20-15(21)22)11-5-2-1-3-6-11/h1-10H,(H,20,22)
InChIKeyZFCTYTPYWPESHU-UHFFFAOYSA-N
MW320.34 g/mol
LogP5.22
Rot. Bonds2

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

5-phenyl-3-[3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione (PubChem CID 3374630) has the molecular formula C16H11F3N2S and a molecular weight of 320.34 g/mol. Its IUPAC name is 5-phenyl-3-[3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name5-phenyl-3-[3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione
PubChem CID3374630
Molecular FormulaC16H11F3N2S
Molecular Weight320.34 g/mol
Exact Mass320.06
IUPAC Name5-phenyl-3-[3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione
SMILESFC(F)(F)c1cccc(-n2cc(-c3ccccc3)[nH]c2=S)c1
InChIInChI=1S/C16H11F3N2S/c17-16(18,19)12-7-4-8-13(9-12)21-10-14(20-15(21)22)11-5-2-1-3-6-11/h1-10H,(H,20,22)
InChIKeyZFCTYTPYWPESHU-UHFFFAOYSA-N
XLogP5.22
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.34
LogP ≤ 55.22
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 5-phenyl-3-[3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione?
The IUPAC name of 5-phenyl-3-[3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione (CID 3374630) is 5-phenyl-3-[3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione.
What is the SMILES notation for 5-phenyl-3-[3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione?
The canonical SMILES for 5-phenyl-3-[3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione is FC(F)(F)c1cccc(-n2cc(-c3ccccc3)[nH]c2=S)c1.
What is the InChIKey of 5-phenyl-3-[3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione?
The InChIKey is ZFCTYTPYWPESHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2S/c17-16(18,19)12-7-4-8-13(9-12)21-10-14(20-15(21)22)11-5-2-1-3-6-11/h1-10H,(H,20,22).
What are the key properties of 5-phenyl-3-[3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione?
5-phenyl-3-[3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione has a molecular weight of 320.34 g/mol, XLogP of 5.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-3-[3-(trifluoromethyl)phenyl]-1H-imidazole-2-thione is sourced from PubChem (CID 3374630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).