1-(4-bromo-3-methylphenyl)-5-(1-phenylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione

C25H21BrN4S — CID 133224411

About 1-(4-bromo-3-methylphenyl)-5-(1-phenylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione

1-(4-bromo-3-methylphenyl)-5-(1-phenylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133224411) has the molecular formula C25H21BrN4S and a molecular weight of 489.44 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-5-(1-phenylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-(4-bromo-3-methylphenyl)-5-(1-phenylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133224411
• Molecular Formula: C25H21BrN4S
• Molecular Weight: 489.44 g/mol
• Exact Mass: 488.07
• IUPAC Name: 1-(4-bromo-3-methylphenyl)-5-(1-phenylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cc(N2C(=S)NC(c3ccccn3)C2c2ccn(-c3ccccc3)c2)ccc1Br
• InChI: InChI=1S/C25H21BrN4S/c1-17-15-20(10-11-21(17)26)30-24(23(28-25(30)31)22-9-5-6-13-27-22)18-12-14-29(16-18)19-7-3-2-4-8-19/h2-16,23-24H,1H3,(H,28,31)
• InChIKey: JMQCKZSTVWWSTO-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 33.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.44
LogP ≤ 5	6.12
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-phenylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 1-(4-bromo-3-methylphenyl)-5-(1-phenylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133224411) is 1-(4-bromo-3-methylphenyl)-5-(1-phenylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 1-(4-bromo-3-methylphenyl)-5-(1-phenylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc(N2C(=S)NC(c3ccccn3)C2c2ccn(-c3ccccc3)c2)ccc1Br.

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

The InChIKey is JMQCKZSTVWWSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrN4S/c1-17-15-20(10-11-21(17)26)30-24(23(28-25(30)31)22-9-5-6-13-27-22)18-12-14-29(16-18)19-7-3-2-4-8-19/h2-16,23-24H,1H3,(H,28,31).

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

1-(4-bromo-3-methylphenyl)-5-(1-phenylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 489.44 g/mol, XLogP of 6.12, 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-phenylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133224411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).