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

C26H21Cl2N3OS — CID 133158267

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

5-[5-(2,3-dichlorophenyl)furan-2-yl]-1-(3,4-dimethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133158267) has the molecular formula C26H21Cl2N3OS and a molecular weight of 494.45 g/mol. Its IUPAC name is 5-[5-(2,3-dichlorophenyl)furan-2-yl]-1-(3,4-dimethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[5-(2,3-dichlorophenyl)furan-2-yl]-1-(3,4-dimethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133158267
• Molecular Formula: C26H21Cl2N3OS
• Molecular Weight: 494.45 g/mol
• Exact Mass: 493.08
• IUPAC Name: 5-[5-(2,3-dichlorophenyl)furan-2-yl]-1-(3,4-dimethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1ccc(N2C(=S)NC(c3ccccn3)C2c2ccc(-c3cccc(Cl)c3Cl)o2)cc1C
• InChI: InChI=1S/C26H21Cl2N3OS/c1-15-9-10-17(14-16(15)2)31-25(24(30-26(31)33)20-8-3-4-13-29-20)22-12-11-21(32-22)18-6-5-7-19(27)23(18)28/h3-14,24-25H,1-2H3,(H,30,33)
• InChIKey: CSFXESSVFNHWJB-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 41.30 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	494.45
LogP ≤ 5	7.44
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-[5-(2,3-dichlorophenyl)furan-2-yl]-1-(3,4-dimethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[5-(2,3-dichlorophenyl)furan-2-yl]-1-(3,4-dimethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133158267) is 5-[5-(2,3-dichlorophenyl)furan-2-yl]-1-(3,4-dimethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 5-[5-(2,3-dichlorophenyl)furan-2-yl]-1-(3,4-dimethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione is Cc1ccc(N2C(=S)NC(c3ccccn3)C2c2ccc(-c3cccc(Cl)c3Cl)o2)cc1C.

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

The InChIKey is CSFXESSVFNHWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2N3OS/c1-15-9-10-17(14-16(15)2)31-25(24(30-26(31)33)20-8-3-4-13-29-20)22-12-11-21(32-22)18-6-5-7-19(27)23(18)28/h3-14,24-25H,1-2H3,(H,30,33).

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

5-[5-(2,3-dichlorophenyl)furan-2-yl]-1-(3,4-dimethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 494.45 g/mol, XLogP of 7.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(2,3-dichlorophenyl)furan-2-yl]-1-(3,4-dimethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133158267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).