5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-1-[3-(dimethylamino)propyl]-4-pyridin-2-ylimidazolidine-2-thione

C24H27ClN4OS — CID 133223339

About 5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-1-[3-(dimethylamino)propyl]-4-pyridin-2-ylimidazolidine-2-thione

5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-1-[3-(dimethylamino)propyl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133223339) has the molecular formula C24H27ClN4OS and a molecular weight of 455.03 g/mol. Its IUPAC name is 5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-1-[3-(dimethylamino)propyl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-1-[3-(dimethylamino)propyl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133223339
• Molecular Formula: C24H27ClN4OS
• Molecular Weight: 455.03 g/mol
• Exact Mass: 454.16
• IUPAC Name: 5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-1-[3-(dimethylamino)propyl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1c(Cl)cccc1-c1ccc(C2C(c3ccccn3)NC(=S)N2CCCN(C)C)o1
• InChI: InChI=1S/C24H27ClN4OS/c1-16-17(8-6-9-18(16)25)20-11-12-21(30-20)23-22(19-10-4-5-13-26-19)27-24(31)29(23)15-7-14-28(2)3/h4-6,8-13,22-23H,7,14-15H2,1-3H3,(H,27,31)
• InChIKey: JHGQKYAWBIJBST-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 44.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.03
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-1-[3-(dimethylamino)propyl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-1-[3-(dimethylamino)propyl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133223339) is 5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-1-[3-(dimethylamino)propyl]-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for 5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-1-[3-(dimethylamino)propyl]-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for 5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-1-[3-(dimethylamino)propyl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1c(Cl)cccc1-c1ccc(C2C(c3ccccn3)NC(=S)N2CCCN(C)C)o1.

What is the InChIKey of 5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-1-[3-(dimethylamino)propyl]-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is JHGQKYAWBIJBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4OS/c1-16-17(8-6-9-18(16)25)20-11-12-21(30-20)23-22(19-10-4-5-13-26-19)27-24(31)29(23)15-7-14-28(2)3/h4-6,8-13,22-23H,7,14-15H2,1-3H3,(H,27,31).

What are the key properties of 5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-1-[3-(dimethylamino)propyl]-4-pyridin-2-ylimidazolidine-2-thione?

5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-1-[3-(dimethylamino)propyl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 455.03 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-1-[3-(dimethylamino)propyl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133223339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).