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

C26H23N5O2S — CID 133158485

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

1-(3,5-dimethylphenyl)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133158485) has the molecular formula C26H23N5O2S and a molecular weight of 469.57 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-(3,5-dimethylphenyl)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133158485
• Molecular Formula: C26H23N5O2S
• Molecular Weight: 469.57 g/mol
• Exact Mass: 469.16
• IUPAC Name: 1-(3,5-dimethylphenyl)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cc(C)cc(N2C(=S)NC(c3ccccn3)C2c2cccn2-c2ccc([N+](=O)[O-])cc2)c1
• InChI: InChI=1S/C26H23N5O2S/c1-17-14-18(2)16-21(15-17)30-25(24(28-26(30)34)22-6-3-4-12-27-22)23-7-5-13-29(23)19-8-10-20(11-9-19)31(32)33/h3-16,24-25H,1-2H3,(H,28,34)
• InChIKey: ZXIFVDIUMLWPBV-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 76.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.57
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-(3,5-dimethylphenyl)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133158485) is 1-(3,5-dimethylphenyl)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 1-(3,5-dimethylphenyl)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc(C)cc(N2C(=S)NC(c3ccccn3)C2c2cccn2-c2ccc([N+](=O)[O-])cc2)c1.

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

The InChIKey is ZXIFVDIUMLWPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O2S/c1-17-14-18(2)16-21(15-17)30-25(24(28-26(30)34)22-6-3-4-12-27-22)23-7-5-13-29(23)19-8-10-20(11-9-19)31(32)33/h3-16,24-25H,1-2H3,(H,28,34).

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

1-(3,5-dimethylphenyl)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 469.57 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,5-dimethylphenyl)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133158485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).