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

C27H28N4OS — CID 133180927

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

5-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(furan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133180927) has the molecular formula C27H28N4OS and a molecular weight of 456.62 g/mol. Its IUPAC name is 5-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(furan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(furan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133180927
• Molecular Formula: C27H28N4OS
• Molecular Weight: 456.62 g/mol
• Exact Mass: 456.20
• IUPAC Name: 5-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(furan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cccc(-n2c(C)cc(C3C(c4ccccn4)NC(=S)N3Cc3ccco3)c2C)c1C
• InChI: InChI=1S/C27H28N4OS/c1-17-9-7-12-24(19(17)3)31-18(2)15-22(20(31)4)26-25(23-11-5-6-13-28-23)29-27(33)30(26)16-21-10-8-14-32-21/h5-15,25-26H,16H2,1-4H3,(H,29,33)
• InChIKey: XJLKNHHNESSXJV-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 46.23 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	456.62
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
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-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(furan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(furan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133180927) is 5-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(furan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 5-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(furan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione is Cc1cccc(-n2c(C)cc(C3C(c4ccccn4)NC(=S)N3Cc3ccco3)c2C)c1C.

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

The InChIKey is XJLKNHHNESSXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4OS/c1-17-9-7-12-24(19(17)3)31-18(2)15-22(20(31)4)26-25(23-11-5-6-13-28-23)29-27(33)30(26)16-21-10-8-14-32-21/h5-15,25-26H,16H2,1-4H3,(H,29,33).

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

5-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(furan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 456.62 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(furan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133180927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).