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

C27H26N4S — CID 133162526

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

1-(3,5-dimethylphenyl)-5-[1-(3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133162526) has the molecular formula C27H26N4S and a molecular weight of 438.60 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-5-[1-(3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-(3,5-dimethylphenyl)-5-[1-(3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133162526
• Molecular Formula: C27H26N4S
• Molecular Weight: 438.60 g/mol
• Exact Mass: 438.19
• IUPAC Name: 1-(3,5-dimethylphenyl)-5-[1-(3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cc(C)cc(N2C(=S)NC(c3ccccn3)C2c2cccn2-c2cccc(C)c2)c1
• InChI: InChI=1S/C27H26N4S/c1-18-8-6-9-21(15-18)30-13-7-11-24(30)26-25(23-10-4-5-12-28-23)29-27(32)31(26)22-16-19(2)14-20(3)17-22/h4-17,25-26H,1-3H3,(H,29,32)
• InChIKey: PEMQDHFRHOXXBI-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 33.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.60
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-(3,5-dimethylphenyl)-5-[1-(3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133162526) is 1-(3,5-dimethylphenyl)-5-[1-(3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 1-(3,5-dimethylphenyl)-5-[1-(3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc(C)cc(N2C(=S)NC(c3ccccn3)C2c2cccn2-c2cccc(C)c2)c1.

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

The InChIKey is PEMQDHFRHOXXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4S/c1-18-8-6-9-21(15-18)30-13-7-11-24(30)26-25(23-10-4-5-12-28-23)29-27(32)31(26)22-16-19(2)14-20(3)17-22/h4-17,25-26H,1-3H3,(H,29,32).

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

1-(3,5-dimethylphenyl)-5-[1-(3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 438.60 g/mol, XLogP of 5.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,5-dimethylphenyl)-5-[1-(3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133162526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).