1-(3-anilinopropyl)-5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione

C30H40N6OS — CID 133242061

About 1-(3-anilinopropyl)-5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione

1-(3-anilinopropyl)-5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133242061) has the molecular formula C30H40N6OS and a molecular weight of 532.76 g/mol. Its IUPAC name is 1-(3-anilinopropyl)-5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-(3-anilinopropyl)-5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133242061
• Molecular Formula: C30H40N6OS
• Molecular Weight: 532.76 g/mol
• Exact Mass: 532.30
• IUPAC Name: 1-(3-anilinopropyl)-5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cc(C2C(c3ccccn3)NC(=S)N2CCCNc2ccccc2)c(C)n1CCCN1CCOCC1
• InChI: InChI=1S/C30H40N6OS/c1-23-22-26(24(2)35(23)17-9-15-34-18-20-37-21-19-34)29-28(27-12-6-7-13-32-27)33-30(38)36(29)16-8-14-31-25-10-4-3-5-11-25/h3-7,10-13,22,28-29,31H,8-9,14-21H2,1-2H3,(H,33,38)
• InChIKey: RVFRDYBSCIFUAR-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 57.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.76
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 1-(3-anilinopropyl)-5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133242061) is 1-(3-anilinopropyl)-5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 1-(3-anilinopropyl)-5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc(C2C(c3ccccn3)NC(=S)N2CCCNc2ccccc2)c(C)n1CCCN1CCOCC1.

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

The InChIKey is RVFRDYBSCIFUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6OS/c1-23-22-26(24(2)35(23)17-9-15-34-18-20-37-21-19-34)29-28(27-12-6-7-13-32-27)33-30(38)36(29)16-8-14-31-25-10-4-3-5-11-25/h3-7,10-13,22,28-29,31H,8-9,14-21H2,1-2H3,(H,33,38).

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

1-(3-anilinopropyl)-5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 532.76 g/mol, XLogP of 4.70, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-anilinopropyl)-5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133242061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).