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

C25H21ClN4S — CID 133157749

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

5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-1-phenyl-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133157749) has the molecular formula C25H21ClN4S and a molecular weight of 444.99 g/mol. Its IUPAC name is 5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-1-phenyl-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-1-phenyl-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133157749
• Molecular Formula: C25H21ClN4S
• Molecular Weight: 444.99 g/mol
• Exact Mass: 444.12
• IUPAC Name: 5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-1-phenyl-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cc(-n2cccc2C2C(c3ccccn3)NC(=S)N2c2ccccc2)ccc1Cl
• InChI: InChI=1S/C25H21ClN4S/c1-17-16-19(12-13-20(17)26)29-15-7-11-22(29)24-23(21-10-5-6-14-27-21)28-25(31)30(24)18-8-3-2-4-9-18/h2-16,23-24H,1H3,(H,28,31)
• InChIKey: UVWWMINQFLQJRR-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 33.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.99
LogP ≤ 5	6.01
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-phenyl-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-1-phenyl-4-pyridin-2-ylimidazolidine-2-thione (CID 133157749) is 5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-1-phenyl-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-1-phenyl-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc(-n2cccc2C2C(c3ccccn3)NC(=S)N2c2ccccc2)ccc1Cl.

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

The InChIKey is UVWWMINQFLQJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4S/c1-17-16-19(12-13-20(17)26)29-15-7-11-22(29)24-23(21-10-5-6-14-27-21)28-25(31)30(24)18-8-3-2-4-9-18/h2-16,23-24H,1H3,(H,28,31).

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

5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-1-phenyl-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 444.99 g/mol, XLogP of 6.01, 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-phenyl-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133157749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).