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

C28H28N4OS — CID 133183236

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

5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133183236) has the molecular formula C28H28N4OS and a molecular weight of 468.63 g/mol. Its IUPAC name is 5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133183236
• Molecular Formula: C28H28N4OS
• Molecular Weight: 468.63 g/mol
• Exact Mass: 468.20
• IUPAC Name: 5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cc(C)cc(-n2c(C)cc(C3C(c4ccccn4)NC(=S)N3c3ccccc3O)c2C)c1
• InChI: InChI=1S/C28H28N4OS/c1-17-13-18(2)15-21(14-17)31-19(3)16-22(20(31)4)27-26(23-9-7-8-12-29-23)30-28(34)32(27)24-10-5-6-11-25(24)33/h5-16,26-27,33H,1-4H3,(H,30,34)
• InChIKey: VYIGAWYTMXSSJX-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 53.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.63
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
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-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133183236) is 5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc(C)cc(-n2c(C)cc(C3C(c4ccccn4)NC(=S)N3c3ccccc3O)c2C)c1.

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

The InChIKey is VYIGAWYTMXSSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4OS/c1-17-13-18(2)15-21(14-17)31-19(3)16-22(20(31)4)27-26(23-9-7-8-12-29-23)30-28(34)32(27)24-10-5-6-11-25(24)33/h5-16,26-27,33H,1-4H3,(H,30,34).

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

5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 468.63 g/mol, XLogP of 5.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133183236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).