1-(4-bromo-3-methylphenyl)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione

C22H23BrN4S — CID 133224274

About 1-(4-bromo-3-methylphenyl)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione

1-(4-bromo-3-methylphenyl)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133224274) has the molecular formula C22H23BrN4S and a molecular weight of 455.43 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-(4-bromo-3-methylphenyl)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133224274
• Molecular Formula: C22H23BrN4S
• Molecular Weight: 455.43 g/mol
• Exact Mass: 454.08
• IUPAC Name: 1-(4-bromo-3-methylphenyl)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cc(N2C(=S)NC(c3ccccn3)C2c2ccn(C(C)C)c2)ccc1Br
• InChI: InChI=1S/C22H23BrN4S/c1-14(2)26-11-9-16(13-26)21-20(19-6-4-5-10-24-19)25-22(28)27(21)17-7-8-18(23)15(3)12-17/h4-14,20-21H,1-3H3,(H,25,28)
• InChIKey: XMRLXKOXQXWFDA-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 33.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.43
LogP ≤ 5	5.71
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-bromo-3-methylphenyl)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 1-(4-bromo-3-methylphenyl)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133224274) is 1-(4-bromo-3-methylphenyl)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for 1-(4-bromo-3-methylphenyl)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc(N2C(=S)NC(c3ccccn3)C2c2ccn(C(C)C)c2)ccc1Br.

What is the InChIKey of 1-(4-bromo-3-methylphenyl)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is XMRLXKOXQXWFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN4S/c1-14(2)26-11-9-16(13-26)21-20(19-6-4-5-10-24-19)25-22(28)27(21)17-7-8-18(23)15(3)12-17/h4-14,20-21H,1-3H3,(H,25,28).

What are the key properties of 1-(4-bromo-3-methylphenyl)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?

1-(4-bromo-3-methylphenyl)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 455.43 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromo-3-methylphenyl)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133224274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).