1-(4-methylphenyl)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione

C25H22N4S — CID 133157895

About 1-(4-methylphenyl)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione

1-(4-methylphenyl)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133157895) has the molecular formula C25H22N4S and a molecular weight of 410.55 g/mol. Its IUPAC name is 1-(4-methylphenyl)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-(4-methylphenyl)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133157895
• Molecular Formula: C25H22N4S
• Molecular Weight: 410.55 g/mol
• Exact Mass: 410.16
• IUPAC Name: 1-(4-methylphenyl)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1ccc(N2C(=S)NC(c3ccccn3)C2c2cccn2-c2ccccc2)cc1
• InChI: InChI=1S/C25H22N4S/c1-18-12-14-20(15-13-18)29-24(23(27-25(29)30)21-10-5-6-16-26-21)22-11-7-17-28(22)19-8-3-2-4-9-19/h2-17,23-24H,1H3,(H,27,30)
• InChIKey: CCLCBINVJHOVNN-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 33.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.55
LogP ≤ 5	5.36
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-methylphenyl)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 1-(4-methylphenyl)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133157895) is 1-(4-methylphenyl)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for 1-(4-methylphenyl)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for 1-(4-methylphenyl)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione is Cc1ccc(N2C(=S)NC(c3ccccn3)C2c2cccn2-c2ccccc2)cc1.

What is the InChIKey of 1-(4-methylphenyl)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is CCLCBINVJHOVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4S/c1-18-12-14-20(15-13-18)29-24(23(27-25(29)30)21-10-5-6-16-26-21)22-11-7-17-28(22)19-8-3-2-4-9-19/h2-17,23-24H,1H3,(H,27,30).

What are the key properties of 1-(4-methylphenyl)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione?

1-(4-methylphenyl)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 410.55 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-methylphenyl)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133157895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).