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

C27H34N6OS — CID 133223050

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

5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133223050) has the molecular formula C27H34N6OS and a molecular weight of 490.68 g/mol. Its IUPAC name is 5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133223050
• Molecular Formula: C27H34N6OS
• Molecular Weight: 490.68 g/mol
• Exact Mass: 490.25
• IUPAC Name: 5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cc(C2C(c3ccccn3)NC(=S)N2CCCN2CCOCC2)c(C)n1Cc1ccncc1
• InChI: InChI=1S/C27H34N6OS/c1-20-18-23(21(2)33(20)19-22-7-10-28-11-8-22)26-25(24-6-3-4-9-29-24)30-27(35)32(26)13-5-12-31-14-16-34-17-15-31/h3-4,6-11,18,25-26H,5,12-17,19H2,1-2H3,(H,30,35)
• InChIKey: MNCVPHJIPHXEGL-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 58.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.68
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133223050) is 5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc(C2C(c3ccccn3)NC(=S)N2CCCN2CCOCC2)c(C)n1Cc1ccncc1.

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

The InChIKey is MNCVPHJIPHXEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6OS/c1-20-18-23(21(2)33(20)19-22-7-10-28-11-8-22)26-25(24-6-3-4-9-29-24)30-27(35)32(26)13-5-12-31-14-16-34-17-15-31/h3-4,6-11,18,25-26H,5,12-17,19H2,1-2H3,(H,30,35).

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

5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 490.68 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133223050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).