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

C32H32BrClN4OS — CID 125081092

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

(4R,5S)-5-[5-(2-bromo-4-methylphenyl)furan-2-yl]-1-[3-chloro-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 125081092) has the molecular formula C32H32BrClN4OS and a molecular weight of 636.06 g/mol. Its IUPAC name is (4R,5S)-5-[5-(2-bromo-4-methylphenyl)furan-2-yl]-1-[3-chloro-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4R,5S)-5-[5-(2-bromo-4-methylphenyl)furan-2-yl]-1-[3-chloro-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 125081092
• Molecular Formula: C32H32BrClN4OS
• Molecular Weight: 636.06 g/mol
• Exact Mass: 634.12
• IUPAC Name: (4R,5S)-5-[5-(2-bromo-4-methylphenyl)furan-2-yl]-1-[3-chloro-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(N4C[C@@H](C)C[C@H](C)C4)c(Cl)c3)o2)c(Br)c1
• InChI: InChI=1S/C32H32BrClN4OS/c1-19-7-9-23(24(33)15-19)28-11-12-29(39-28)31-30(26-6-4-5-13-35-26)36-32(40)38(31)22-8-10-27(25(34)16-22)37-17-20(2)14-21(3)18-37/h4-13,15-16,20-21,30-31H,14,17-18H2,1-3H3,(H,36,40)/t20-,21-,30-,31+/m0/s1
• InChIKey: WIUXRMXETYBFKW-TUTIZHAESA-N
• XLogP: 8.73
• 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	636.06
LogP ≤ 5	8.73
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 (4R,5S)-5-[5-(2-bromo-4-methylphenyl)furan-2-yl]-1-[3-chloro-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4R,5S)-5-[5-(2-bromo-4-methylphenyl)furan-2-yl]-1-[3-chloro-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-4-pyridin-2-ylimidazolidine-2-thione (CID 125081092) is (4R,5S)-5-[5-(2-bromo-4-methylphenyl)furan-2-yl]-1-[3-chloro-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for (4R,5S)-5-[5-(2-bromo-4-methylphenyl)furan-2-yl]-1-[3-chloro-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(N4C[C@@H](C)C[C@H](C)C4)c(Cl)c3)o2)c(Br)c1.

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

The InChIKey is WIUXRMXETYBFKW-TUTIZHAESA-N. The full InChI is InChI=1S/C32H32BrClN4OS/c1-19-7-9-23(24(33)15-19)28-11-12-29(39-28)31-30(26-6-4-5-13-35-26)36-32(40)38(31)22-8-10-27(25(34)16-22)37-17-20(2)14-21(3)18-37/h4-13,15-16,20-21,30-31H,14,17-18H2,1-3H3,(H,36,40)/t20-,21-,30-,31+/m0/s1.

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

(4R,5S)-5-[5-(2-bromo-4-methylphenyl)furan-2-yl]-1-[3-chloro-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 636.06 g/mol, XLogP of 8.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S)-5-[5-(2-bromo-4-methylphenyl)furan-2-yl]-1-[3-chloro-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 125081092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).