5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-4-ylmethyl)imidazolidine-2-thione

C28H29N5S — CID 133181612

About 5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-4-ylmethyl)imidazolidine-2-thione

5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-4-ylmethyl)imidazolidine-2-thione (PubChem CID 133181612) has the molecular formula C28H29N5S and a molecular weight of 467.64 g/mol. Its IUPAC name is 5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-4-ylmethyl)imidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-4-ylmethyl)imidazolidine-2-thione
• PubChem CID: 133181612
• Molecular Formula: C28H29N5S
• Molecular Weight: 467.64 g/mol
• Exact Mass: 467.21
• IUPAC Name: 5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-4-ylmethyl)imidazolidine-2-thione
• SMILES: Cc1cccc(C)c1-n1c(C)cc(C2C(c3ccccn3)NC(=S)N2Cc2ccncc2)c1C
• InChI: InChI=1S/C28H29N5S/c1-18-8-7-9-19(2)26(18)33-20(3)16-23(21(33)4)27-25(24-10-5-6-13-30-24)31-28(34)32(27)17-22-11-14-29-15-12-22/h5-16,25,27H,17H2,1-4H3,(H,31,34)
• InChIKey: BZUHIKZDZGUPEB-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 45.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.64
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-4-ylmethyl)imidazolidine-2-thione?

The IUPAC name of 5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-4-ylmethyl)imidazolidine-2-thione (CID 133181612) is 5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-4-ylmethyl)imidazolidine-2-thione.

What is the SMILES notation for 5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-4-ylmethyl)imidazolidine-2-thione?

The canonical SMILES for 5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-4-ylmethyl)imidazolidine-2-thione is Cc1cccc(C)c1-n1c(C)cc(C2C(c3ccccn3)NC(=S)N2Cc2ccncc2)c1C.

What is the InChIKey of 5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-4-ylmethyl)imidazolidine-2-thione?

The InChIKey is BZUHIKZDZGUPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5S/c1-18-8-7-9-19(2)26(18)33-20(3)16-23(21(33)4)27-25(24-10-5-6-13-30-24)31-28(34)32(27)17-22-11-14-29-15-12-22/h5-16,25,27H,17H2,1-4H3,(H,31,34).

What are the key properties of 5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-4-ylmethyl)imidazolidine-2-thione?

5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-4-ylmethyl)imidazolidine-2-thione has a molecular weight of 467.64 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-4-ylmethyl)imidazolidine-2-thione is sourced from PubChem (CID 133181612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).