5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-[(4-methoxyphenyl)methyl]-4-pyridin-2-ylimidazolidine-2-thione

C28H28N4O2S — CID 133181258

About 5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-[(4-methoxyphenyl)methyl]-4-pyridin-2-ylimidazolidine-2-thione

5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-[(4-methoxyphenyl)methyl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133181258) has the molecular formula C28H28N4O2S and a molecular weight of 484.63 g/mol. Its IUPAC name is 5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-[(4-methoxyphenyl)methyl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-[(4-methoxyphenyl)methyl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133181258
• Molecular Formula: C28H28N4O2S
• Molecular Weight: 484.63 g/mol
• Exact Mass: 484.19
• IUPAC Name: 5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-[(4-methoxyphenyl)methyl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: COc1ccc(CN2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3ccc(O)cc3)c2C)cc1
• InChI: InChI=1S/C28H28N4O2S/c1-18-16-24(19(2)32(18)21-9-11-22(33)12-10-21)27-26(25-6-4-5-15-29-25)30-28(35)31(27)17-20-7-13-23(34-3)14-8-20/h4-16,26-27,33H,17H2,1-3H3,(H,30,35)
• InChIKey: WWXGCHJQKGDWDX-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 62.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.63
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
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-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-[(4-methoxyphenyl)methyl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-[(4-methoxyphenyl)methyl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133181258) is 5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-[(4-methoxyphenyl)methyl]-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for 5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-[(4-methoxyphenyl)methyl]-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for 5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-[(4-methoxyphenyl)methyl]-4-pyridin-2-ylimidazolidine-2-thione is COc1ccc(CN2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3ccc(O)cc3)c2C)cc1.

What is the InChIKey of 5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-[(4-methoxyphenyl)methyl]-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is WWXGCHJQKGDWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2S/c1-18-16-24(19(2)32(18)21-9-11-22(33)12-10-21)27-26(25-6-4-5-15-29-25)30-28(35)31(27)17-20-7-13-23(34-3)14-8-20/h4-16,26-27,33H,17H2,1-3H3,(H,30,35).

What are the key properties of 5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-[(4-methoxyphenyl)methyl]-4-pyridin-2-ylimidazolidine-2-thione?

5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-[(4-methoxyphenyl)methyl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 484.63 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-[(4-methoxyphenyl)methyl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133181258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).