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

C29H32N6S — CID 100531870

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

(4R,5S)-1-(3-anilinopropyl)-5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100531870) has the molecular formula C29H32N6S and a molecular weight of 496.68 g/mol. Its IUPAC name is (4R,5S)-1-(3-anilinopropyl)-5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4R,5S)-1-(3-anilinopropyl)-5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100531870
• Molecular Formula: C29H32N6S
• Molecular Weight: 496.68 g/mol
• Exact Mass: 496.24
• IUPAC Name: (4R,5S)-1-(3-anilinopropyl)-5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1ccc(-n2c(C)cc([C@H]3[C@H](c4ccccn4)NC(=S)N3CCCNc3ccccc3)c2C)nc1
• InChI: InChI=1S/C29H32N6S/c1-20-13-14-26(32-19-20)35-21(2)18-24(22(35)3)28-27(25-12-7-8-15-31-25)33-29(36)34(28)17-9-16-30-23-10-5-4-6-11-23/h4-8,10-15,18-19,27-28,30H,9,16-17H2,1-3H3,(H,33,36)/t27-,28-/m0/s1
• InChIKey: RLOSCQCMPHVEHR-NSOVKSMOSA-N
• XLogP: 5.67
• TPSA: 58.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.68
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4R,5S)-1-(3-anilinopropyl)-5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 100531870) is (4R,5S)-1-(3-anilinopropyl)-5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for (4R,5S)-1-(3-anilinopropyl)-5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1ccc(-n2c(C)cc([C@H]3[C@H](c4ccccn4)NC(=S)N3CCCNc3ccccc3)c2C)nc1.

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

The InChIKey is RLOSCQCMPHVEHR-NSOVKSMOSA-N. The full InChI is InChI=1S/C29H32N6S/c1-20-13-14-26(32-19-20)35-21(2)18-24(22(35)3)28-27(25-12-7-8-15-31-25)33-29(36)34(28)17-9-16-30-23-10-5-4-6-11-23/h4-8,10-15,18-19,27-28,30H,9,16-17H2,1-3H3,(H,33,36)/t27-,28-/m0/s1.

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

(4R,5S)-1-(3-anilinopropyl)-5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 496.68 g/mol, XLogP of 5.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S)-1-(3-anilinopropyl)-5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100531870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).