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

C27H26FN5S — CID 133242126

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

1-(3-anilinopropyl)-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133242126) has the molecular formula C27H26FN5S and a molecular weight of 471.61 g/mol. Its IUPAC name is 1-(3-anilinopropyl)-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-(3-anilinopropyl)-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133242126
• Molecular Formula: C27H26FN5S
• Molecular Weight: 471.61 g/mol
• Exact Mass: 471.19
• IUPAC Name: 1-(3-anilinopropyl)-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Fc1ccccc1-n1cccc1C1C(c2ccccn2)NC(=S)N1CCCNc1ccccc1
• InChI: InChI=1S/C27H26FN5S/c28-21-12-4-5-14-23(21)32-18-8-15-24(32)26-25(22-13-6-7-16-30-22)31-27(34)33(26)19-9-17-29-20-10-2-1-3-11-20/h1-8,10-16,18,25-26,29H,9,17,19H2,(H,31,34)
• InChIKey: WHPAQKGBDORDPT-UHFFFAOYSA-N
• XLogP: 5.49
• 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	471.61
LogP ≤ 5	5.49
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-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 1-(3-anilinopropyl)-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133242126) is 1-(3-anilinopropyl)-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 1-(3-anilinopropyl)-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is Fc1ccccc1-n1cccc1C1C(c2ccccn2)NC(=S)N1CCCNc1ccccc1.

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

The InChIKey is WHPAQKGBDORDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5S/c28-21-12-4-5-14-23(21)32-18-8-15-24(32)26-25(22-13-6-7-16-30-22)31-27(34)33(26)19-9-17-29-20-10-2-1-3-11-20/h1-8,10-16,18,25-26,29H,9,17,19H2,(H,31,34).

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

1-(3-anilinopropyl)-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 471.61 g/mol, XLogP of 5.49, 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-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133242126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).