5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-1-(4-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

C28H28N4OS — CID 133155989

About 5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-1-(4-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-1-(4-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133155989) has the molecular formula C28H28N4OS and a molecular weight of 468.63 g/mol. Its IUPAC name is 5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-1-(4-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-1-(4-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133155989
• Molecular Formula: C28H28N4OS
• Molecular Weight: 468.63 g/mol
• Exact Mass: 468.20
• IUPAC Name: 5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-1-(4-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: COc1ccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3ccccc3C)c2C)cc1
• InChI: InChI=1S/C28H28N4OS/c1-18-9-5-6-11-25(18)31-19(2)17-23(20(31)3)27-26(24-10-7-8-16-29-24)30-28(34)32(27)21-12-14-22(33-4)15-13-21/h5-17,26-27H,1-4H3,(H,30,34)
• InChIKey: IDQDEBUUGKGSKR-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 42.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.63
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of 5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-1-(4-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133155989) is 5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-1-(4-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-1-(4-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is COc1ccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3ccccc3C)c2C)cc1.

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

The InChIKey is IDQDEBUUGKGSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4OS/c1-18-9-5-6-11-25(18)31-19(2)17-23(20(31)3)27-26(24-10-7-8-16-29-24)30-28(34)32(27)21-12-14-22(33-4)15-13-21/h5-17,26-27H,1-4H3,(H,30,34).

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

5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-1-(4-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 468.63 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-1-(4-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133155989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).