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

C10H7F3N2S — CID 2777653

IUPAC3-[4-(trifluoromethyl)phenyl]-1H-imidazole-2-thione
SMILESFC(F)(F)c1ccc(-n2cc[nH]c2=S)cc1
InChIInChI=1S/C10H7F3N2S/c11-10(12,13)7-1-3-8(4-2-7)15-6-5-14-9(15)16/h1-6H,(H,14,16)
InChIKeyGEUKXLKPQGIDDE-UHFFFAOYSA-N
MW244.24 g/mol
LogP3.55
Rot. Bonds1

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

3-[4-(trifluoromethyl)phenyl]-1H-imidazole-2-thione (PubChem CID 2777653) has the molecular formula C10H7F3N2S and a molecular weight of 244.24 g/mol. Its IUPAC name is 3-[4-(trifluoromethyl)phenyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[4-(trifluoromethyl)phenyl]-1H-imidazole-2-thione
PubChem CID2777653
Molecular FormulaC10H7F3N2S
Molecular Weight244.24 g/mol
Exact Mass244.03
IUPAC Name3-[4-(trifluoromethyl)phenyl]-1H-imidazole-2-thione
SMILESFC(F)(F)c1ccc(-n2cc[nH]c2=S)cc1
InChIInChI=1S/C10H7F3N2S/c11-10(12,13)7-1-3-8(4-2-7)15-6-5-14-9(15)16/h1-6H,(H,14,16)
InChIKeyGEUKXLKPQGIDDE-UHFFFAOYSA-N
XLogP3.55
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 53.55
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 3-[4-(trifluoromethyl)phenyl]-1H-imidazole-2-thione?
The IUPAC name of 3-[4-(trifluoromethyl)phenyl]-1H-imidazole-2-thione (CID 2777653) is 3-[4-(trifluoromethyl)phenyl]-1H-imidazole-2-thione.
What is the SMILES notation for 3-[4-(trifluoromethyl)phenyl]-1H-imidazole-2-thione?
The canonical SMILES for 3-[4-(trifluoromethyl)phenyl]-1H-imidazole-2-thione is FC(F)(F)c1ccc(-n2cc[nH]c2=S)cc1.
What is the InChIKey of 3-[4-(trifluoromethyl)phenyl]-1H-imidazole-2-thione?
The InChIKey is GEUKXLKPQGIDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N2S/c11-10(12,13)7-1-3-8(4-2-7)15-6-5-14-9(15)16/h1-6H,(H,14,16).
What are the key properties of 3-[4-(trifluoromethyl)phenyl]-1H-imidazole-2-thione?
3-[4-(trifluoromethyl)phenyl]-1H-imidazole-2-thione has a molecular weight of 244.24 g/mol, XLogP of 3.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(trifluoromethyl)phenyl]-1H-imidazole-2-thione is sourced from PubChem (CID 2777653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).