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

C22H22ClN3OS — CID 133222000

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

5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-1-propyl-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133222000) has the molecular formula C22H22ClN3OS and a molecular weight of 411.96 g/mol. Its IUPAC name is 5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-1-propyl-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-1-propyl-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133222000
• Molecular Formula: C22H22ClN3OS
• Molecular Weight: 411.96 g/mol
• Exact Mass: 411.12
• IUPAC Name: 5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-1-propyl-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: CCCN1C(=S)NC(c2ccccn2)C1c1ccc(-c2ccc(C)c(Cl)c2)o1
• InChI: InChI=1S/C22H22ClN3OS/c1-3-12-26-21(20(25-22(26)28)17-6-4-5-11-24-17)19-10-9-18(27-19)15-8-7-14(2)16(23)13-15/h4-11,13,20-21H,3,12H2,1-2H3,(H,25,28)
• InChIKey: YIZXPYHWFAJADE-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 41.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.96
LogP ≤ 5	5.69
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-(3-chloro-4-methylphenyl)furan-2-yl]-1-propyl-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-1-propyl-4-pyridin-2-ylimidazolidine-2-thione (CID 133222000) is 5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-1-propyl-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-1-propyl-4-pyridin-2-ylimidazolidine-2-thione is CCCN1C(=S)NC(c2ccccn2)C1c1ccc(-c2ccc(C)c(Cl)c2)o1.

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

The InChIKey is YIZXPYHWFAJADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3OS/c1-3-12-26-21(20(25-22(26)28)17-6-4-5-11-24-17)19-10-9-18(27-19)15-8-7-14(2)16(23)13-15/h4-11,13,20-21H,3,12H2,1-2H3,(H,25,28).

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

5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-1-propyl-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 411.96 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-1-propyl-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133222000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).