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

C27H25ClN4S — CID 133158252

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

5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-1-(3,4-dimethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133158252) has the molecular formula C27H25ClN4S and a molecular weight of 473.05 g/mol. Its IUPAC name is 5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-1-(3,4-dimethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-1-(3,4-dimethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133158252
• Molecular Formula: C27H25ClN4S
• Molecular Weight: 473.05 g/mol
• Exact Mass: 472.15
• IUPAC Name: 5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-1-(3,4-dimethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1ccc(N2C(=S)NC(c3ccccn3)C2c2cccn2-c2ccc(Cl)c(C)c2)cc1C
• InChI: InChI=1S/C27H25ClN4S/c1-17-9-10-21(15-18(17)2)32-26(25(30-27(32)33)23-7-4-5-13-29-23)24-8-6-14-31(24)20-11-12-22(28)19(3)16-20/h4-16,25-26H,1-3H3,(H,30,33)
• InChIKey: ZABCZJMCXLPNEB-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 33.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.05
LogP ≤ 5	6.63
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 5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-1-(3,4-dimethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-1-(3,4-dimethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133158252) is 5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-1-(3,4-dimethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-1-(3,4-dimethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione is Cc1ccc(N2C(=S)NC(c3ccccn3)C2c2cccn2-c2ccc(Cl)c(C)c2)cc1C.

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

The InChIKey is ZABCZJMCXLPNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4S/c1-17-9-10-21(15-18(17)2)32-26(25(30-27(32)33)23-7-4-5-13-29-23)24-8-6-14-31(24)20-11-12-22(28)19(3)16-20/h4-16,25-26H,1-3H3,(H,30,33).

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

5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-1-(3,4-dimethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 473.05 g/mol, XLogP of 6.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-1-(3,4-dimethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133158252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).