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

C28H28ClN5S — CID 100532718

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

(4R,5R)-1-(3-anilinopropyl)-5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100532718) has the molecular formula C28H28ClN5S and a molecular weight of 502.09 g/mol. Its IUPAC name is (4R,5R)-1-(3-anilinopropyl)-5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4R,5R)-1-(3-anilinopropyl)-5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100532718
• Molecular Formula: C28H28ClN5S
• Molecular Weight: 502.09 g/mol
• Exact Mass: 501.18
• IUPAC Name: (4R,5R)-1-(3-anilinopropyl)-5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)ccc1Cl
• InChI: InChI=1S/C28H28ClN5S/c1-20-19-22(13-14-23(20)29)33-17-7-12-25(33)27-26(24-11-5-6-15-31-24)32-28(35)34(27)18-8-16-30-21-9-3-2-4-10-21/h2-7,9-15,17,19,26-27,30H,8,16,18H2,1H3,(H,32,35)/t26-,27-/m0/s1
• InChIKey: NKCCGGDXHROTNR-SVBPBHIXSA-N
• XLogP: 6.31
• TPSA: 45.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.09
LogP ≤ 5	6.31
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-(4-chloro-3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4R,5R)-1-(3-anilinopropyl)-5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 100532718) is (4R,5R)-1-(3-anilinopropyl)-5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for (4R,5R)-1-(3-anilinopropyl)-5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)ccc1Cl.

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

The InChIKey is NKCCGGDXHROTNR-SVBPBHIXSA-N. The full InChI is InChI=1S/C28H28ClN5S/c1-20-19-22(13-14-23(20)29)33-17-7-12-25(33)27-26(24-11-5-6-15-31-24)32-28(35)34(27)18-8-16-30-21-9-3-2-4-10-21/h2-7,9-15,17,19,26-27,30H,8,16,18H2,1H3,(H,32,35)/t26-,27-/m0/s1.

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

(4R,5R)-1-(3-anilinopropyl)-5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 502.09 g/mol, XLogP of 6.31, 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-(4-chloro-3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100532718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).