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

C28H28N4OS — CID 133183049

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

5-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1-(2-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133183049) has the molecular formula C28H28N4OS and a molecular weight of 468.63 g/mol. Its IUPAC name is 5-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1-(2-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1-(2-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133183049
• Molecular Formula: C28H28N4OS
• Molecular Weight: 468.63 g/mol
• Exact Mass: 468.20
• IUPAC Name: 5-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1-(2-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: COc1ccccc1N1C(=S)NC(c2ccccn2)C1c1cc(C)n(-c2ccc(C)cc2)c1C
• InChI: InChI=1S/C28H28N4OS/c1-18-12-14-21(15-13-18)31-19(2)17-22(20(31)3)27-26(23-9-7-8-16-29-23)30-28(34)32(27)24-10-5-6-11-25(24)33-4/h5-17,26-27H,1-4H3,(H,30,34)
• InChIKey: XKTNOOFGEULADD-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-(4-methylphenyl)pyrrol-3-yl]-1-(2-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1-(2-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133183049) is 5-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1-(2-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 5-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1-(2-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is COc1ccccc1N1C(=S)NC(c2ccccn2)C1c1cc(C)n(-c2ccc(C)cc2)c1C.

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

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

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

5-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1-(2-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-(4-methylphenyl)pyrrol-3-yl]-1-(2-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133183049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).