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

C24H19BrClN5S — CID 133224382

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

1-(4-bromo-3-methylphenyl)-5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133224382) has the molecular formula C24H19BrClN5S and a molecular weight of 524.88 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-(4-bromo-3-methylphenyl)-5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133224382
• Molecular Formula: C24H19BrClN5S
• Molecular Weight: 524.88 g/mol
• Exact Mass: 523.02
• IUPAC Name: 1-(4-bromo-3-methylphenyl)-5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cc(N2C(=S)NC(c3ccccn3)C2c2cccn2-c2ccc(Cl)cn2)ccc1Br
• InChI: InChI=1S/C24H19BrClN5S/c1-15-13-17(8-9-18(15)25)31-23(22(29-24(31)32)19-5-2-3-11-27-19)20-6-4-12-30(20)21-10-7-16(26)14-28-21/h2-14,22-23H,1H3,(H,29,32)
• InChIKey: JNQHSGYUZKXFOS-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 45.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.88
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-(5-chloro-2-pyridinyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 1-(4-bromo-3-methylphenyl)-5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133224382) is 1-(4-bromo-3-methylphenyl)-5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 1-(4-bromo-3-methylphenyl)-5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc(N2C(=S)NC(c3ccccn3)C2c2cccn2-c2ccc(Cl)cn2)ccc1Br.

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

The InChIKey is JNQHSGYUZKXFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrClN5S/c1-15-13-17(8-9-18(15)25)31-23(22(29-24(31)32)19-5-2-3-11-27-19)20-6-4-12-30(20)21-10-7-16(26)14-28-21/h2-14,22-23H,1H3,(H,29,32).

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

1-(4-bromo-3-methylphenyl)-5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 524.88 g/mol, XLogP of 6.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromo-3-methylphenyl)-5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133224382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).