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

C26H32N6OS — CID 133222877

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

5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-1-(2-morpholin-4-ylethyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133222877) has the molecular formula C26H32N6OS and a molecular weight of 476.65 g/mol. Its IUPAC name is 5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-1-(2-morpholin-4-ylethyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-1-(2-morpholin-4-ylethyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133222877
• Molecular Formula: C26H32N6OS
• Molecular Weight: 476.65 g/mol
• Exact Mass: 476.24
• IUPAC Name: 5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-1-(2-morpholin-4-ylethyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cc(C2C(c3ccccn3)NC(=S)N2CCN2CCOCC2)c(C)n1Cc1cccnc1
• InChI: InChI=1S/C26H32N6OS/c1-19-16-22(20(2)32(19)18-21-6-5-8-27-17-21)25-24(23-7-3-4-9-28-23)29-26(34)31(25)11-10-30-12-14-33-15-13-30/h3-9,16-17,24-25H,10-15,18H2,1-2H3,(H,29,34)
• InChIKey: GVPUHILFDSCPRI-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 58.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.65
LogP ≤ 5	3.25
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-3-ylmethyl)pyrrol-3-yl]-1-(2-morpholin-4-ylethyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-1-(2-morpholin-4-ylethyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133222877) is 5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-1-(2-morpholin-4-ylethyl)-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-1-(2-morpholin-4-ylethyl)-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc(C2C(c3ccccn3)NC(=S)N2CCN2CCOCC2)c(C)n1Cc1cccnc1.

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

The InChIKey is GVPUHILFDSCPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6OS/c1-19-16-22(20(2)32(19)18-21-6-5-8-27-17-21)25-24(23-7-3-4-9-28-23)29-26(34)31(25)11-10-30-12-14-33-15-13-30/h3-9,16-17,24-25H,10-15,18H2,1-2H3,(H,29,34).

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

5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-1-(2-morpholin-4-ylethyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 476.65 g/mol, XLogP of 3.25, 7 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-3-ylmethyl)pyrrol-3-yl]-1-(2-morpholin-4-ylethyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133222877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).