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

C27H26N4S — CID 133158078

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

5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-1-(3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133158078) has the molecular formula C27H26N4S and a molecular weight of 438.60 g/mol. Its IUPAC name is 5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-1-(3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-1-(3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133158078
• Molecular Formula: C27H26N4S
• Molecular Weight: 438.60 g/mol
• Exact Mass: 438.19
• IUPAC Name: 5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-1-(3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cccc(N2C(=S)NC(c3ccccn3)C2c2cccn2-c2ccc(C)c(C)c2)c1
• InChI: InChI=1S/C27H26N4S/c1-18-8-6-9-22(16-18)31-26(25(29-27(31)32)23-10-4-5-14-28-23)24-11-7-15-30(24)21-13-12-19(2)20(3)17-21/h4-17,25-26H,1-3H3,(H,29,32)
• InChIKey: NEUJZRZJRKFZIY-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 33.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.60
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-1-(3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133158078) is 5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-1-(3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-1-(3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione is Cc1cccc(N2C(=S)NC(c3ccccn3)C2c2cccn2-c2ccc(C)c(C)c2)c1.

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

The InChIKey is NEUJZRZJRKFZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4S/c1-18-8-6-9-22(16-18)31-26(25(29-27(31)32)23-10-4-5-14-28-23)24-11-7-15-30(24)21-13-12-19(2)20(3)17-21/h4-17,25-26H,1-3H3,(H,29,32).

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

5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-1-(3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 438.60 g/mol, XLogP of 5.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-1-(3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133158078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).