1-(1,3-benzodioxol-5-yl)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione

C27H23BrN4O2S — CID 133157014

About 1-(1,3-benzodioxol-5-yl)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione

1-(1,3-benzodioxol-5-yl)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133157014) has the molecular formula C27H23BrN4O2S and a molecular weight of 547.48 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133157014
• Molecular Formula: C27H23BrN4O2S
• Molecular Weight: 547.48 g/mol
• Exact Mass: 546.07
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cc(C2C(c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)c(C)n1-c1cccc(Br)c1
• InChI: InChI=1S/C27H23BrN4O2S/c1-16-12-21(17(2)31(16)19-7-5-6-18(28)13-19)26-25(22-8-3-4-11-29-22)30-27(35)32(26)20-9-10-23-24(14-20)34-15-33-23/h3-14,25-26H,15H2,1-2H3,(H,30,35)
• InChIKey: UDLWCNSAGZGGGJ-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 51.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.48
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133157014) is 1-(1,3-benzodioxol-5-yl)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc(C2C(c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)c(C)n1-c1cccc(Br)c1.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is UDLWCNSAGZGGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BrN4O2S/c1-16-12-21(17(2)31(16)19-7-5-6-18(28)13-19)26-25(22-8-3-4-11-29-22)30-27(35)32(26)20-9-10-23-24(14-20)34-15-33-23/h3-14,25-26H,15H2,1-2H3,(H,30,35).

What are the key properties of 1-(1,3-benzodioxol-5-yl)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

1-(1,3-benzodioxol-5-yl)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 547.48 g/mol, XLogP of 6.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133157014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).