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

C27H26N4OS — CID 133181291

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

1-[(4-methoxyphenyl)methyl]-5-[1-(4-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133181291) has the molecular formula C27H26N4OS and a molecular weight of 454.60 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-5-[1-(4-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-[(4-methoxyphenyl)methyl]-5-[1-(4-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133181291
• Molecular Formula: C27H26N4OS
• Molecular Weight: 454.60 g/mol
• Exact Mass: 454.18
• IUPAC Name: 1-[(4-methoxyphenyl)methyl]-5-[1-(4-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: COc1ccc(CN2C(=S)NC(c3ccccn3)C2c2cccn2-c2ccc(C)cc2)cc1
• InChI: InChI=1S/C27H26N4OS/c1-19-8-12-21(13-9-19)30-17-5-7-24(30)26-25(23-6-3-4-16-28-23)29-27(33)31(26)18-20-10-14-22(32-2)15-11-20/h3-17,25-26H,18H2,1-2H3,(H,29,33)
• InChIKey: LJXSBPILOOHULY-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 42.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.60
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-5-[1-(4-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 1-[(4-methoxyphenyl)methyl]-5-[1-(4-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133181291) is 1-[(4-methoxyphenyl)methyl]-5-[1-(4-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-5-[1-(4-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is COc1ccc(CN2C(=S)NC(c3ccccn3)C2c2cccn2-c2ccc(C)cc2)cc1.

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

The InChIKey is LJXSBPILOOHULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4OS/c1-19-8-12-21(13-9-19)30-17-5-7-24(30)26-25(23-6-3-4-16-28-23)29-27(33)31(26)18-20-10-14-22(32-2)15-11-20/h3-17,25-26H,18H2,1-2H3,(H,29,33).

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

1-[(4-methoxyphenyl)methyl]-5-[1-(4-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 454.60 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-methoxyphenyl)methyl]-5-[1-(4-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133181291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).