5-[1-(4-bromophenyl)pyrrol-2-yl]-1-(4-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

C24H19BrN4OS — CID 133156382

About 5-[1-(4-bromophenyl)pyrrol-2-yl]-1-(4-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

5-[1-(4-bromophenyl)pyrrol-2-yl]-1-(4-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133156382) has the molecular formula C24H19BrN4OS and a molecular weight of 491.41 g/mol. Its IUPAC name is 5-[1-(4-bromophenyl)pyrrol-2-yl]-1-(4-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[1-(4-bromophenyl)pyrrol-2-yl]-1-(4-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133156382
• Molecular Formula: C24H19BrN4OS
• Molecular Weight: 491.41 g/mol
• Exact Mass: 490.05
• IUPAC Name: 5-[1-(4-bromophenyl)pyrrol-2-yl]-1-(4-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Oc1ccc(N2C(=S)NC(c3ccccn3)C2c2cccn2-c2ccc(Br)cc2)cc1
• InChI: InChI=1S/C24H19BrN4OS/c25-16-6-8-17(9-7-16)28-15-3-5-21(28)23-22(20-4-1-2-14-26-20)27-24(31)29(23)18-10-12-19(30)13-11-18/h1-15,22-23,30H,(H,27,31)
• InChIKey: GUYHDQIBLATLOL-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 53.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.41
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
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 5-[1-(4-bromophenyl)pyrrol-2-yl]-1-(4-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[1-(4-bromophenyl)pyrrol-2-yl]-1-(4-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133156382) is 5-[1-(4-bromophenyl)pyrrol-2-yl]-1-(4-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for 5-[1-(4-bromophenyl)pyrrol-2-yl]-1-(4-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for 5-[1-(4-bromophenyl)pyrrol-2-yl]-1-(4-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is Oc1ccc(N2C(=S)NC(c3ccccn3)C2c2cccn2-c2ccc(Br)cc2)cc1.

What is the InChIKey of 5-[1-(4-bromophenyl)pyrrol-2-yl]-1-(4-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is GUYHDQIBLATLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrN4OS/c25-16-6-8-17(9-7-16)28-15-3-5-21(28)23-22(20-4-1-2-14-26-20)27-24(31)29(23)18-10-12-19(30)13-11-18/h1-15,22-23,30H,(H,27,31).

What are the key properties of 5-[1-(4-bromophenyl)pyrrol-2-yl]-1-(4-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

5-[1-(4-bromophenyl)pyrrol-2-yl]-1-(4-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 491.41 g/mol, XLogP of 5.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(4-bromophenyl)pyrrol-2-yl]-1-(4-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133156382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).