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

C21H19Cl2N3OS — CID 133221817

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

5-[5-(2,3-dichlorophenyl)furan-2-yl]-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133221817) has the molecular formula C21H19Cl2N3OS and a molecular weight of 432.38 g/mol. Its IUPAC name is 5-[5-(2,3-dichlorophenyl)furan-2-yl]-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[5-(2,3-dichlorophenyl)furan-2-yl]-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133221817
• Molecular Formula: C21H19Cl2N3OS
• Molecular Weight: 432.38 g/mol
• Exact Mass: 431.06
• IUPAC Name: 5-[5-(2,3-dichlorophenyl)furan-2-yl]-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: CC(C)N1C(=S)NC(c2ccccn2)C1c1ccc(-c2cccc(Cl)c2Cl)o1
• InChI: InChI=1S/C21H19Cl2N3OS/c1-12(2)26-20(19(25-21(26)28)15-8-3-4-11-24-15)17-10-9-16(27-17)13-6-5-7-14(22)18(13)23/h3-12,19-20H,1-2H3,(H,25,28)
• InChIKey: VZSMOBOIKBPBAF-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 41.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.38
LogP ≤ 5	6.03
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-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[5-(2,3-dichlorophenyl)furan-2-yl]-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione (CID 133221817) is 5-[5-(2,3-dichlorophenyl)furan-2-yl]-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 5-[5-(2,3-dichlorophenyl)furan-2-yl]-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione is CC(C)N1C(=S)NC(c2ccccn2)C1c1ccc(-c2cccc(Cl)c2Cl)o1.

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

The InChIKey is VZSMOBOIKBPBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3OS/c1-12(2)26-20(19(25-21(26)28)15-8-3-4-11-24-15)17-10-9-16(27-17)13-6-5-7-14(22)18(13)23/h3-12,19-20H,1-2H3,(H,25,28).

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

5-[5-(2,3-dichlorophenyl)furan-2-yl]-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 432.38 g/mol, XLogP of 6.03, 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-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133221817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).