1-(3-anilinopropyl)-5-[1-(3-chlorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione

C27H26ClN5S — CID 133242048

About 1-(3-anilinopropyl)-5-[1-(3-chlorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione

1-(3-anilinopropyl)-5-[1-(3-chlorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133242048) has the molecular formula C27H26ClN5S and a molecular weight of 488.06 g/mol. Its IUPAC name is 1-(3-anilinopropyl)-5-[1-(3-chlorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-(3-anilinopropyl)-5-[1-(3-chlorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133242048
• Molecular Formula: C27H26ClN5S
• Molecular Weight: 488.06 g/mol
• Exact Mass: 487.16
• IUPAC Name: 1-(3-anilinopropyl)-5-[1-(3-chlorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: S=C1NC(c2ccccn2)C(c2cccn2-c2cccc(Cl)c2)N1CCCNc1ccccc1
• InChI: InChI=1S/C27H26ClN5S/c28-20-9-6-12-22(19-20)32-17-7-14-24(32)26-25(23-13-4-5-15-30-23)31-27(34)33(26)18-8-16-29-21-10-2-1-3-11-21/h1-7,9-15,17,19,25-26,29H,8,16,18H2,(H,31,34)
• InChIKey: IDMACFATDTXAQH-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 45.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.06
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-anilinopropyl)-5-[1-(3-chlorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 1-(3-anilinopropyl)-5-[1-(3-chlorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133242048) is 1-(3-anilinopropyl)-5-[1-(3-chlorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for 1-(3-anilinopropyl)-5-[1-(3-chlorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for 1-(3-anilinopropyl)-5-[1-(3-chlorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is S=C1NC(c2ccccn2)C(c2cccn2-c2cccc(Cl)c2)N1CCCNc1ccccc1.

What is the InChIKey of 1-(3-anilinopropyl)-5-[1-(3-chlorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is IDMACFATDTXAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN5S/c28-20-9-6-12-22(19-20)32-17-7-14-24(32)26-25(23-13-4-5-15-30-23)31-27(34)33(26)18-8-16-29-21-10-2-1-3-11-21/h1-7,9-15,17,19,25-26,29H,8,16,18H2,(H,31,34).

What are the key properties of 1-(3-anilinopropyl)-5-[1-(3-chlorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

1-(3-anilinopropyl)-5-[1-(3-chlorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 488.06 g/mol, XLogP of 6.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-anilinopropyl)-5-[1-(3-chlorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133242048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).