(4R,5S)-5-[1-(4-bromophenyl)pyrrol-2-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione

C23H23BrN4S — CID 100526209

About (4R,5S)-5-[1-(4-bromophenyl)pyrrol-2-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione

(4R,5S)-5-[1-(4-bromophenyl)pyrrol-2-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100526209) has the molecular formula C23H23BrN4S and a molecular weight of 467.44 g/mol. Its IUPAC name is (4R,5S)-5-[1-(4-bromophenyl)pyrrol-2-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4R,5S)-5-[1-(4-bromophenyl)pyrrol-2-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100526209
• Molecular Formula: C23H23BrN4S
• Molecular Weight: 467.44 g/mol
• Exact Mass: 466.08
• IUPAC Name: (4R,5S)-5-[1-(4-bromophenyl)pyrrol-2-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2ccc(Br)cc2)N1C1CCCC1
• InChI: InChI=1S/C23H23BrN4S/c24-16-10-12-17(13-11-16)27-15-5-9-20(27)22-21(19-8-3-4-14-25-19)26-23(29)28(22)18-6-1-2-7-18/h3-5,8-15,18,21-22H,1-2,6-7H2,(H,26,29)/t21-,22+/m0/s1
• InChIKey: QQCIHLRQGNCEHP-FCHUYYIVSA-N
• XLogP: 5.55
• TPSA: 33.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.44
LogP ≤ 5	5.55
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 (4R,5S)-5-[1-(4-bromophenyl)pyrrol-2-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4R,5S)-5-[1-(4-bromophenyl)pyrrol-2-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione (CID 100526209) is (4R,5S)-5-[1-(4-bromophenyl)pyrrol-2-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for (4R,5S)-5-[1-(4-bromophenyl)pyrrol-2-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione is S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2ccc(Br)cc2)N1C1CCCC1.

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

The InChIKey is QQCIHLRQGNCEHP-FCHUYYIVSA-N. The full InChI is InChI=1S/C23H23BrN4S/c24-16-10-12-17(13-11-16)27-15-5-9-20(27)22-21(19-8-3-4-14-25-19)26-23(29)28(22)18-6-1-2-7-18/h3-5,8-15,18,21-22H,1-2,6-7H2,(H,26,29)/t21-,22+/m0/s1.

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

(4R,5S)-5-[1-(4-bromophenyl)pyrrol-2-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 467.44 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S)-5-[1-(4-bromophenyl)pyrrol-2-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100526209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).