5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione

C29H37N5OS — CID 133223116

About 5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione

5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133223116) has the molecular formula C29H37N5OS and a molecular weight of 503.72 g/mol. Its IUPAC name is 5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133223116
• Molecular Formula: C29H37N5OS
• Molecular Weight: 503.72 g/mol
• Exact Mass: 503.27
• IUPAC Name: 5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cc(C)cc(-n2c(C)cc(C3C(c4ccccn4)NC(=S)N3CCCN3CCOCC3)c2C)c1
• InChI: InChI=1S/C29H37N5OS/c1-20-16-21(2)18-24(17-20)34-22(3)19-25(23(34)4)28-27(26-8-5-6-9-30-26)31-29(36)33(28)11-7-10-32-12-14-35-15-13-32/h5-6,8-9,16-19,27-28H,7,10-15H2,1-4H3,(H,31,36)
• InChIKey: JQZSFBPCDWDSTJ-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 45.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.72
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133223116) is 5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc(C)cc(-n2c(C)cc(C3C(c4ccccn4)NC(=S)N3CCCN3CCOCC3)c2C)c1.

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

The InChIKey is JQZSFBPCDWDSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5OS/c1-20-16-21(2)18-24(17-20)34-22(3)19-25(23(34)4)28-27(26-8-5-6-9-30-26)31-29(36)33(28)11-7-10-32-12-14-35-15-13-32/h5-6,8-9,16-19,27-28H,7,10-15H2,1-4H3,(H,31,36).

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

5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 503.72 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133223116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).