1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-5-[5-(4-fluorophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione

C31H30ClFN4OS — CID 133157599

About 1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-5-[5-(4-fluorophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione

1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-5-[5-(4-fluorophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133157599) has the molecular formula C31H30ClFN4OS and a molecular weight of 561.13 g/mol. Its IUPAC name is 1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-5-[5-(4-fluorophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-5-[5-(4-fluorophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133157599
• Molecular Formula: C31H30ClFN4OS
• Molecular Weight: 561.13 g/mol
• Exact Mass: 560.18
• IUPAC Name: 1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-5-[5-(4-fluorophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: CC1CC(C)CN(c2ccc(N3C(=S)NC(c4ccccn4)C3c3ccc(-c4ccc(F)cc4)o3)cc2Cl)C1
• InChI: InChI=1S/C31H30ClFN4OS/c1-19-15-20(2)18-36(17-19)26-11-10-23(16-24(26)32)37-30(29(35-31(37)39)25-5-3-4-14-34-25)28-13-12-27(38-28)21-6-8-22(33)9-7-21/h3-14,16,19-20,29-30H,15,17-18H2,1-2H3,(H,35,39)
• InChIKey: GNWCGLAHPJCLBT-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 44.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.13
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-5-[5-(4-fluorophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-5-[5-(4-fluorophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133157599) is 1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-5-[5-(4-fluorophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for 1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-5-[5-(4-fluorophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for 1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-5-[5-(4-fluorophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is CC1CC(C)CN(c2ccc(N3C(=S)NC(c4ccccn4)C3c3ccc(-c4ccc(F)cc4)o3)cc2Cl)C1.

What is the InChIKey of 1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-5-[5-(4-fluorophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is GNWCGLAHPJCLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClFN4OS/c1-19-15-20(2)18-36(17-19)26-11-10-23(16-24(26)32)37-30(29(35-31(37)39)25-5-3-4-14-34-25)28-13-12-27(38-28)21-6-8-22(33)9-7-21/h3-14,16,19-20,29-30H,15,17-18H2,1-2H3,(H,35,39).

What are the key properties of 1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-5-[5-(4-fluorophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-5-[5-(4-fluorophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 561.13 g/mol, XLogP of 7.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-5-[5-(4-fluorophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133157599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).