3-(3-fluoro-5-methylphenyl)-4-phenyl-1H-imidazole-2-thione

C16H13FN2S — CID 79049292

IUPAC3-(3-fluoro-5-methylphenyl)-4-phenyl-1H-imidazole-2-thione
SMILESCc1cc(F)cc(-n2c(-c3ccccc3)c[nH]c2=S)c1
InChIInChI=1S/C16H13FN2S/c1-11-7-13(17)9-14(8-11)19-15(10-18-16(19)20)12-5-3-2-4-6-12/h2-10H,1H3,(H,18,20)
InChIKeyVNMWYFPKHOKZHQ-UHFFFAOYSA-N
MW284.36 g/mol
LogP4.65
Rot. Bonds2

About 3-(3-fluoro-5-methylphenyl)-4-phenyl-1H-imidazole-2-thione

3-(3-fluoro-5-methylphenyl)-4-phenyl-1H-imidazole-2-thione (PubChem CID 79049292) has the molecular formula C16H13FN2S and a molecular weight of 284.36 g/mol. Its IUPAC name is 3-(3-fluoro-5-methylphenyl)-4-phenyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(3-fluoro-5-methylphenyl)-4-phenyl-1H-imidazole-2-thione
PubChem CID79049292
Molecular FormulaC16H13FN2S
Molecular Weight284.36 g/mol
Exact Mass284.08
IUPAC Name3-(3-fluoro-5-methylphenyl)-4-phenyl-1H-imidazole-2-thione
SMILESCc1cc(F)cc(-n2c(-c3ccccc3)c[nH]c2=S)c1
InChIInChI=1S/C16H13FN2S/c1-11-7-13(17)9-14(8-11)19-15(10-18-16(19)20)12-5-3-2-4-6-12/h2-10H,1H3,(H,18,20)
InChIKeyVNMWYFPKHOKZHQ-UHFFFAOYSA-N
XLogP4.65
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 54.65
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-(3-fluoro-5-methylphenyl)-4-phenyl-1H-imidazole-2-thione?
The IUPAC name of 3-(3-fluoro-5-methylphenyl)-4-phenyl-1H-imidazole-2-thione (CID 79049292) is 3-(3-fluoro-5-methylphenyl)-4-phenyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(3-fluoro-5-methylphenyl)-4-phenyl-1H-imidazole-2-thione?
The canonical SMILES for 3-(3-fluoro-5-methylphenyl)-4-phenyl-1H-imidazole-2-thione is Cc1cc(F)cc(-n2c(-c3ccccc3)c[nH]c2=S)c1.
What is the InChIKey of 3-(3-fluoro-5-methylphenyl)-4-phenyl-1H-imidazole-2-thione?
The InChIKey is VNMWYFPKHOKZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2S/c1-11-7-13(17)9-14(8-11)19-15(10-18-16(19)20)12-5-3-2-4-6-12/h2-10H,1H3,(H,18,20).
What are the key properties of 3-(3-fluoro-5-methylphenyl)-4-phenyl-1H-imidazole-2-thione?
3-(3-fluoro-5-methylphenyl)-4-phenyl-1H-imidazole-2-thione has a molecular weight of 284.36 g/mol, XLogP of 4.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-5-methylphenyl)-4-phenyl-1H-imidazole-2-thione is sourced from PubChem (CID 79049292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).