1-(4-bromophenyl)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione

C22H23BrN4S — CID 133182697

About 1-(4-bromophenyl)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione

1-(4-bromophenyl)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133182697) has the molecular formula C22H23BrN4S and a molecular weight of 455.43 g/mol. Its IUPAC name is 1-(4-bromophenyl)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-(4-bromophenyl)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133182697
• Molecular Formula: C22H23BrN4S
• Molecular Weight: 455.43 g/mol
• Exact Mass: 454.08
• IUPAC Name: 1-(4-bromophenyl)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: CC(C)(C)n1ccc(C2C(c3ccccn3)NC(=S)N2c2ccc(Br)cc2)c1
• InChI: InChI=1S/C22H23BrN4S/c1-22(2,3)26-13-11-15(14-26)20-19(18-6-4-5-12-24-18)25-21(28)27(20)17-9-7-16(23)8-10-17/h4-14,19-20H,1-3H3,(H,25,28)
• InChIKey: RKRLIIRBCQOBCP-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 33.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.43
LogP ≤ 5	5.58
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-bromophenyl)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 1-(4-bromophenyl)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133182697) is 1-(4-bromophenyl)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for 1-(4-bromophenyl)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for 1-(4-bromophenyl)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione is CC(C)(C)n1ccc(C2C(c3ccccn3)NC(=S)N2c2ccc(Br)cc2)c1.

What is the InChIKey of 1-(4-bromophenyl)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?

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

What are the key properties of 1-(4-bromophenyl)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?

1-(4-bromophenyl)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 455.43 g/mol, XLogP of 5.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromophenyl)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133182697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).