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

C32H32Cl2N4OS — CID 133157617

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

1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-5-[5-(5-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133157617) has the molecular formula C32H32Cl2N4OS and a molecular weight of 591.61 g/mol. Its IUPAC name is 1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-5-[5-(5-chloro-2-methylphenyl)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-(5-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133157617
• Molecular Formula: C32H32Cl2N4OS
• Molecular Weight: 591.61 g/mol
• Exact Mass: 590.17
• IUPAC Name: 1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-5-[5-(5-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1ccc(Cl)cc1-c1ccc(C2C(c3ccccn3)NC(=S)N2c2ccc(N3CC(C)CC(C)C3)c(Cl)c2)o1
• InChI: InChI=1S/C32H32Cl2N4OS/c1-19-14-20(2)18-37(17-19)27-10-9-23(16-25(27)34)38-31(30(36-32(38)40)26-6-4-5-13-35-26)29-12-11-28(39-29)24-15-22(33)8-7-21(24)3/h4-13,15-16,19-20,30-31H,14,17-18H2,1-3H3,(H,36,40)
• InChIKey: MCCQSYXFCYKGBG-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 44.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.61
LogP ≤ 5	8.62
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-(5-chloro-2-methylphenyl)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-(5-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133157617) is 1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-5-[5-(5-chloro-2-methylphenyl)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-(5-chloro-2-methylphenyl)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-(5-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1ccc(Cl)cc1-c1ccc(C2C(c3ccccn3)NC(=S)N2c2ccc(N3CC(C)CC(C)C3)c(Cl)c2)o1.

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

The InChIKey is MCCQSYXFCYKGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32Cl2N4OS/c1-19-14-20(2)18-37(17-19)27-10-9-23(16-25(27)34)38-31(30(36-32(38)40)26-6-4-5-13-35-26)29-12-11-28(39-29)24-15-22(33)8-7-21(24)3/h4-13,15-16,19-20,30-31H,14,17-18H2,1-3H3,(H,36,40).

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

1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-5-[5-(5-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 591.61 g/mol, XLogP of 8.62, 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-(5-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133157617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).