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

C27H26FN5S — CID 100532267

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

(4R,5S)-1-(3-anilinopropyl)-5-[1-(4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100532267) has the molecular formula C27H26FN5S and a molecular weight of 471.61 g/mol. Its IUPAC name is (4R,5S)-1-(3-anilinopropyl)-5-[1-(4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4R,5S)-1-(3-anilinopropyl)-5-[1-(4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100532267
• Molecular Formula: C27H26FN5S
• Molecular Weight: 471.61 g/mol
• Exact Mass: 471.19
• IUPAC Name: (4R,5S)-1-(3-anilinopropyl)-5-[1-(4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Fc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)cc1
• InChI: InChI=1S/C27H26FN5S/c28-20-12-14-22(15-13-20)32-18-6-11-24(32)26-25(23-10-4-5-16-30-23)31-27(34)33(26)19-7-17-29-21-8-2-1-3-9-21/h1-6,8-16,18,25-26,29H,7,17,19H2,(H,31,34)/t25-,26+/m0/s1
• InChIKey: ILNFQXPYKJKBOX-IZZNHLLZSA-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 (4R,5S)-1-(3-anilinopropyl)-5-[1-(4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4R,5S)-1-(3-anilinopropyl)-5-[1-(4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 100532267) is (4R,5S)-1-(3-anilinopropyl)-5-[1-(4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for (4R,5S)-1-(3-anilinopropyl)-5-[1-(4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is Fc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)cc1.

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

The InChIKey is ILNFQXPYKJKBOX-IZZNHLLZSA-N. The full InChI is InChI=1S/C27H26FN5S/c28-20-12-14-22(15-13-20)32-18-6-11-24(32)26-25(23-10-4-5-16-30-23)31-27(34)33(26)19-7-17-29-21-8-2-1-3-9-21/h1-6,8-16,18,25-26,29H,7,17,19H2,(H,31,34)/t25-,26+/m0/s1.

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

(4R,5S)-1-(3-anilinopropyl)-5-[1-(4-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 (4R,5S)-1-(3-anilinopropyl)-5-[1-(4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100532267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).