1-(4-bromo-3-methylphenyl)-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione

C25H20BrFN4S — CID 133224365

About 1-(4-bromo-3-methylphenyl)-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione

1-(4-bromo-3-methylphenyl)-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133224365) has the molecular formula C25H20BrFN4S and a molecular weight of 507.43 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-(4-bromo-3-methylphenyl)-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133224365
• Molecular Formula: C25H20BrFN4S
• Molecular Weight: 507.43 g/mol
• Exact Mass: 506.06
• IUPAC Name: 1-(4-bromo-3-methylphenyl)-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cc(N2C(=S)NC(c3ccccn3)C2c2cccn2-c2ccccc2F)ccc1Br
• InChI: InChI=1S/C25H20BrFN4S/c1-16-15-17(11-12-18(16)26)31-24(23(29-25(31)32)20-8-4-5-13-28-20)22-10-6-14-30(22)21-9-3-2-7-19(21)27/h2-15,23-24H,1H3,(H,29,32)
• InChIKey: QCYWDOCUCMRADJ-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 33.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.43
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 1-(4-bromo-3-methylphenyl)-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133224365) is 1-(4-bromo-3-methylphenyl)-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for 1-(4-bromo-3-methylphenyl)-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc(N2C(=S)NC(c3ccccn3)C2c2cccn2-c2ccccc2F)ccc1Br.

What is the InChIKey of 1-(4-bromo-3-methylphenyl)-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is QCYWDOCUCMRADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrFN4S/c1-16-15-17(11-12-18(16)26)31-24(23(29-25(31)32)20-8-4-5-13-28-20)22-10-6-14-30(22)21-9-3-2-7-19(21)27/h2-15,23-24H,1H3,(H,29,32).

What are the key properties of 1-(4-bromo-3-methylphenyl)-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

1-(4-bromo-3-methylphenyl)-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 507.43 g/mol, XLogP of 6.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromo-3-methylphenyl)-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133224365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).