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

C26H21BrClN3OS — CID 100509218

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

(4R,5R)-1-(4-bromo-3-methylphenyl)-5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100509218) has the molecular formula C26H21BrClN3OS and a molecular weight of 538.90 g/mol. Its IUPAC name is (4R,5R)-1-(4-bromo-3-methylphenyl)-5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4R,5R)-1-(4-bromo-3-methylphenyl)-5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100509218
• Molecular Formula: C26H21BrClN3OS
• Molecular Weight: 538.90 g/mol
• Exact Mass: 537.03
• IUPAC Name: (4R,5R)-1-(4-bromo-3-methylphenyl)-5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(Cl)c3C)o2)ccc1Br
• InChI: InChI=1S/C26H21BrClN3OS/c1-15-14-17(9-10-19(15)27)31-25(24(30-26(31)33)21-8-3-4-13-29-21)23-12-11-22(32-23)18-6-5-7-20(28)16(18)2/h3-14,24-25H,1-2H3,(H,30,33)/t24-,25-/m0/s1
• InChIKey: BLXULEJXZXJGBL-DQEYMECFSA-N
• XLogP: 7.55
• TPSA: 41.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.90
LogP ≤ 5	7.55
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 (4R,5R)-1-(4-bromo-3-methylphenyl)-5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4R,5R)-1-(4-bromo-3-methylphenyl)-5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 100509218) is (4R,5R)-1-(4-bromo-3-methylphenyl)-5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for (4R,5R)-1-(4-bromo-3-methylphenyl)-5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(Cl)c3C)o2)ccc1Br.

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

The InChIKey is BLXULEJXZXJGBL-DQEYMECFSA-N. The full InChI is InChI=1S/C26H21BrClN3OS/c1-15-14-17(9-10-19(15)27)31-25(24(30-26(31)33)21-8-3-4-13-29-21)23-12-11-22(32-23)18-6-5-7-20(28)16(18)2/h3-14,24-25H,1-2H3,(H,30,33)/t24-,25-/m0/s1.

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

(4R,5R)-1-(4-bromo-3-methylphenyl)-5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 538.90 g/mol, XLogP of 7.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-1-(4-bromo-3-methylphenyl)-5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100509218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).