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

C25H18Cl2N4O2S — CID 133156981

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

1-(1,3-benzodioxol-5-yl)-5-[1-(2,4-dichlorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133156981) has the molecular formula C25H18Cl2N4O2S and a molecular weight of 509.42 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-5-[1-(2,4-dichlorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-5-[1-(2,4-dichlorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133156981
• Molecular Formula: C25H18Cl2N4O2S
• Molecular Weight: 509.42 g/mol
• Exact Mass: 508.05
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-5-[1-(2,4-dichlorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: S=C1NC(c2ccccn2)C(c2cccn2-c2ccc(Cl)cc2Cl)N1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H18Cl2N4O2S/c26-15-6-8-19(17(27)12-15)30-11-3-5-20(30)24-23(18-4-1-2-10-28-18)29-25(34)31(24)16-7-9-21-22(13-16)33-14-32-21/h1-13,23-24H,14H2,(H,29,34)
• InChIKey: IBNZGTCZUQIWFA-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 51.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.42
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-[1-(2,4-dichlorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133156981) is 1-(1,3-benzodioxol-5-yl)-5-[1-(2,4-dichlorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-5-[1-(2,4-dichlorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is S=C1NC(c2ccccn2)C(c2cccn2-c2ccc(Cl)cc2Cl)N1c1ccc2c(c1)OCO2.

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

The InChIKey is IBNZGTCZUQIWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2N4O2S/c26-15-6-8-19(17(27)12-15)30-11-3-5-20(30)24-23(18-4-1-2-10-28-18)29-25(34)31(24)16-7-9-21-22(13-16)33-14-32-21/h1-13,23-24H,14H2,(H,29,34).

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

1-(1,3-benzodioxol-5-yl)-5-[1-(2,4-dichlorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 509.42 g/mol, XLogP of 6.08, 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-(2,4-dichlorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133156981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).