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

C29H28N4O2S — CID 133157029

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

1-(1,3-benzodioxol-5-yl)-5-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133157029) has the molecular formula C29H28N4O2S and a molecular weight of 496.64 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-5-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-5-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133157029
• Molecular Formula: C29H28N4O2S
• Molecular Weight: 496.64 g/mol
• Exact Mass: 496.19
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-5-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1ccc(C)c(-n2c(C)cc(C3C(c4ccccn4)NC(=S)N3c3ccc4c(c3)OCO4)c2C)c1
• InChI: InChI=1S/C29H28N4O2S/c1-17-8-9-18(2)24(13-17)32-19(3)14-22(20(32)4)28-27(23-7-5-6-12-30-23)31-29(36)33(28)21-10-11-25-26(15-21)35-16-34-25/h5-15,27-28H,16H2,1-4H3,(H,31,36)
• InChIKey: DZELUGVIEUGTIB-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 51.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.64
LogP ≤ 5	6.01
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-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133157029) is 1-(1,3-benzodioxol-5-yl)-5-[1-(2,5-dimethylphenyl)-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-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-5-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1ccc(C)c(-n2c(C)cc(C3C(c4ccccn4)NC(=S)N3c3ccc4c(c3)OCO4)c2C)c1.

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

The InChIKey is DZELUGVIEUGTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O2S/c1-17-8-9-18(2)24(13-17)32-19(3)14-22(20(32)4)28-27(23-7-5-6-12-30-23)31-29(36)33(28)21-10-11-25-26(15-21)35-16-34-25/h5-15,27-28H,16H2,1-4H3,(H,31,36).

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

1-(1,3-benzodioxol-5-yl)-5-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 496.64 g/mol, XLogP of 6.01, 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-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133157029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).