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

C27H25BrN4OS — CID 133244051

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

5-[1-(4-bromophenyl)pyrrol-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133244051) has the molecular formula C27H25BrN4OS and a molecular weight of 533.50 g/mol. Its IUPAC name is 5-[1-(4-bromophenyl)pyrrol-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[1-(4-bromophenyl)pyrrol-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133244051
• Molecular Formula: C27H25BrN4OS
• Molecular Weight: 533.50 g/mol
• Exact Mass: 532.09
• IUPAC Name: 5-[1-(4-bromophenyl)pyrrol-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: CC(C)Oc1ccc(N2C(=S)NC(c3ccccn3)C2c2cccn2-c2ccc(Br)cc2)cc1
• InChI: InChI=1S/C27H25BrN4OS/c1-18(2)33-22-14-12-21(13-15-22)32-26(25(30-27(32)34)23-6-3-4-16-29-23)24-7-5-17-31(24)20-10-8-19(28)9-11-20/h3-18,25-26H,1-2H3,(H,30,34)
• InChIKey: ZBVXTAINVBRGKA-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 42.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.50
LogP ≤ 5	6.60
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 5-[1-(4-bromophenyl)pyrrol-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[1-(4-bromophenyl)pyrrol-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133244051) is 5-[1-(4-bromophenyl)pyrrol-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

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

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

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

The InChIKey is ZBVXTAINVBRGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrN4OS/c1-18(2)33-22-14-12-21(13-15-22)32-26(25(30-27(32)34)23-6-3-4-16-29-23)24-7-5-17-31(24)20-10-8-19(28)9-11-20/h3-18,25-26H,1-2H3,(H,30,34).

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

5-[1-(4-bromophenyl)pyrrol-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 533.50 g/mol, XLogP of 6.60, 6 rotatable bonds, 1 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-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133244051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).