1-(3,5-dimethylphenyl)-5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione

C28H27FN4S — CID 133158429

About 1-(3,5-dimethylphenyl)-5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione

1-(3,5-dimethylphenyl)-5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133158429) has the molecular formula C28H27FN4S and a molecular weight of 470.62 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-(3,5-dimethylphenyl)-5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133158429
• Molecular Formula: C28H27FN4S
• Molecular Weight: 470.62 g/mol
• Exact Mass: 470.19
• IUPAC Name: 1-(3,5-dimethylphenyl)-5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cc(C)cc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3cccc(F)c3)c2C)c1
• InChI: InChI=1S/C28H27FN4S/c1-17-12-18(2)14-23(13-17)33-27(26(31-28(33)34)25-10-5-6-11-30-25)24-15-19(3)32(20(24)4)22-9-7-8-21(29)16-22/h5-16,26-27H,1-4H3,(H,31,34)
• InChIKey: CUKKWNFCHZOVLD-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 33.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.62
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 1-(3,5-dimethylphenyl)-5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133158429) is 1-(3,5-dimethylphenyl)-5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for 1-(3,5-dimethylphenyl)-5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for 1-(3,5-dimethylphenyl)-5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc(C)cc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3cccc(F)c3)c2C)c1.

What is the InChIKey of 1-(3,5-dimethylphenyl)-5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is CUKKWNFCHZOVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4S/c1-17-12-18(2)14-23(13-17)33-27(26(31-28(33)34)25-10-5-6-11-30-25)24-15-19(3)32(20(24)4)22-9-7-8-21(29)16-22/h5-16,26-27H,1-4H3,(H,31,34).

What are the key properties of 1-(3,5-dimethylphenyl)-5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

1-(3,5-dimethylphenyl)-5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 470.62 g/mol, XLogP of 6.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,5-dimethylphenyl)-5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133158429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).