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

C28H29N5S — CID 100532064

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

(4R,5R)-1-(3-anilinopropyl)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100532064) has the molecular formula C28H29N5S and a molecular weight of 467.64 g/mol. Its IUPAC name is (4R,5R)-1-(3-anilinopropyl)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4R,5R)-1-(3-anilinopropyl)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100532064
• Molecular Formula: C28H29N5S
• Molecular Weight: 467.64 g/mol
• Exact Mass: 467.21
• IUPAC Name: (4R,5R)-1-(3-anilinopropyl)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1ccccc1-n1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1CCCNc1ccccc1
• InChI: InChI=1S/C28H29N5S/c1-21-11-5-6-15-24(21)32-19-9-16-25(32)27-26(23-14-7-8-17-30-23)31-28(34)33(27)20-10-18-29-22-12-3-2-4-13-22/h2-9,11-17,19,26-27,29H,10,18,20H2,1H3,(H,31,34)/t26-,27-/m0/s1
• InChIKey: IJNHHQKJHSDMRA-SVBPBHIXSA-N
• XLogP: 5.66
• 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	467.64
LogP ≤ 5	5.66
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,5R)-1-(3-anilinopropyl)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4R,5R)-1-(3-anilinopropyl)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 100532064) is (4R,5R)-1-(3-anilinopropyl)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for (4R,5R)-1-(3-anilinopropyl)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1ccccc1-n1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1CCCNc1ccccc1.

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

The InChIKey is IJNHHQKJHSDMRA-SVBPBHIXSA-N. The full InChI is InChI=1S/C28H29N5S/c1-21-11-5-6-15-24(21)32-19-9-16-25(32)27-26(23-14-7-8-17-30-23)31-28(34)33(27)20-10-18-29-22-12-3-2-4-13-22/h2-9,11-17,19,26-27,29H,10,18,20H2,1H3,(H,31,34)/t26-,27-/m0/s1.

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

(4R,5R)-1-(3-anilinopropyl)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 467.64 g/mol, XLogP of 5.66, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-1-(3-anilinopropyl)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100532064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).