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

C27H25FN4S — CID 133224216

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

5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133224216) has the molecular formula C27H25FN4S and a molecular weight of 456.59 g/mol. Its IUPAC name is 5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133224216
• Molecular Formula: C27H25FN4S
• Molecular Weight: 456.59 g/mol
• Exact Mass: 456.18
• IUPAC Name: 5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1ccc(-n2cccc2C2C(c3ccccn3)NC(=S)N2c2ccc(F)c(C)c2)cc1C
• InChI: InChI=1S/C27H25FN4S/c1-17-9-10-20(15-18(17)2)31-14-6-8-24(31)26-25(23-7-4-5-13-29-23)30-27(33)32(26)21-11-12-22(28)19(3)16-21/h4-16,25-26H,1-3H3,(H,30,33)
• InChIKey: JSOKQPLWMKOPLC-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 33.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.59
LogP ≤ 5	6.11
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-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133224216) is 5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione is Cc1ccc(-n2cccc2C2C(c3ccccn3)NC(=S)N2c2ccc(F)c(C)c2)cc1C.

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

The InChIKey is JSOKQPLWMKOPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4S/c1-17-9-10-20(15-18(17)2)31-14-6-8-24(31)26-25(23-7-4-5-13-29-23)30-27(33)32(26)21-11-12-22(28)19(3)16-21/h4-16,25-26H,1-3H3,(H,30,33).

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

5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 456.59 g/mol, XLogP of 6.11, 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-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133224216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).