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

C26H23ClN4S — CID 133182604

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

1-(4-chlorophenyl)-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133182604) has the molecular formula C26H23ClN4S and a molecular weight of 459.02 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133182604
• Molecular Formula: C26H23ClN4S
• Molecular Weight: 459.02 g/mol
• Exact Mass: 458.13
• IUPAC Name: 1-(4-chlorophenyl)-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1ccc(-n2cccc2C2C(c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)cc1C
• InChI: InChI=1S/C26H23ClN4S/c1-17-8-11-21(16-18(17)2)30-15-5-7-23(30)25-24(22-6-3-4-14-28-22)29-26(32)31(25)20-12-9-19(27)10-13-20/h3-16,24-25H,1-2H3,(H,29,32)
• InChIKey: CDQLOBXNWGKSOE-UHFFFAOYSA-N
• XLogP: 6.32
• 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	459.02
LogP ≤ 5	6.32
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-(4-chlorophenyl)-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 1-(4-chlorophenyl)-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133182604) is 1-(4-chlorophenyl)-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 1-(4-chlorophenyl)-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1ccc(-n2cccc2C2C(c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)cc1C.

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

The InChIKey is CDQLOBXNWGKSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4S/c1-17-8-11-21(16-18(17)2)30-15-5-7-23(30)25-24(22-6-3-4-14-28-22)29-26(32)31(25)20-12-9-19(27)10-13-20/h3-16,24-25H,1-2H3,(H,29,32).

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

1-(4-chlorophenyl)-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 459.02 g/mol, XLogP of 6.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133182604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).