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

C28H28N4S — CID 133157714

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

5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-phenyl-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133157714) has the molecular formula C28H28N4S and a molecular weight of 452.63 g/mol. Its IUPAC name is 5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-phenyl-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-phenyl-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133157714
• Molecular Formula: C28H28N4S
• Molecular Weight: 452.63 g/mol
• Exact Mass: 452.20
• IUPAC Name: 5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-phenyl-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cc(C)cc(-n2c(C)cc(C3C(c4ccccn4)NC(=S)N3c3ccccc3)c2C)c1
• InChI: InChI=1S/C28H28N4S/c1-18-14-19(2)16-23(15-18)31-20(3)17-24(21(31)4)27-26(25-12-8-9-13-29-25)30-28(33)32(27)22-10-6-5-7-11-22/h5-17,26-27H,1-4H3,(H,30,33)
• InChIKey: LVTZIGZRZRSKES-UHFFFAOYSA-N
• XLogP: 6.28
• 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	452.63
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-phenyl-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-phenyl-4-pyridin-2-ylimidazolidine-2-thione (CID 133157714) is 5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-phenyl-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-phenyl-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc(C)cc(-n2c(C)cc(C3C(c4ccccn4)NC(=S)N3c3ccccc3)c2C)c1.

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

The InChIKey is LVTZIGZRZRSKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4S/c1-18-14-19(2)16-23(15-18)31-20(3)17-24(21(31)4)27-26(25-12-8-9-13-29-25)30-28(33)32(27)22-10-6-5-7-11-22/h5-17,26-27H,1-4H3,(H,30,33).

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

5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-phenyl-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 452.63 g/mol, XLogP of 6.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-phenyl-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133157714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).