5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-1-(3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione

C27H27N5S — CID 133157979

About 5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-1-(3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione

5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-1-(3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133157979) has the molecular formula C27H27N5S and a molecular weight of 453.62 g/mol. Its IUPAC name is 5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-1-(3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-1-(3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133157979
• Molecular Formula: C27H27N5S
• Molecular Weight: 453.62 g/mol
• Exact Mass: 453.20
• IUPAC Name: 5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-1-(3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(Cc3ccncc3)c2C)c1
• InChI: InChI=1S/C27H27N5S/c1-18-7-6-8-22(15-18)32-26(25(30-27(32)33)24-9-4-5-12-29-24)23-16-19(2)31(20(23)3)17-21-10-13-28-14-11-21/h4-16,25-26H,17H2,1-3H3,(H,30,33)
• InChIKey: FYIMQCZCCJWIGC-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 45.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.62
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-1-(3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133157979) is 5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-1-(3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-1-(3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione is Cc1cccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(Cc3ccncc3)c2C)c1.

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

The InChIKey is FYIMQCZCCJWIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5S/c1-18-7-6-8-22(15-18)32-26(25(30-27(32)33)24-9-4-5-12-29-24)23-16-19(2)31(20(23)3)17-21-10-13-28-14-11-21/h4-16,25-26H,17H2,1-3H3,(H,30,33).

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

5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-1-(3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 453.62 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-1-(3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133157979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).