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

C26H22BrN3OS2 — CID 100505890

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

(4R,5S)-1-(4-bromo-3-methylphenyl)-5-[5-(4-methylphenyl)sulfanylfuran-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100505890) has the molecular formula C26H22BrN3OS2 and a molecular weight of 536.52 g/mol. Its IUPAC name is (4R,5S)-1-(4-bromo-3-methylphenyl)-5-[5-(4-methylphenyl)sulfanylfuran-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4R,5S)-1-(4-bromo-3-methylphenyl)-5-[5-(4-methylphenyl)sulfanylfuran-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100505890
• Molecular Formula: C26H22BrN3OS2
• Molecular Weight: 536.52 g/mol
• Exact Mass: 535.04
• IUPAC Name: (4R,5S)-1-(4-bromo-3-methylphenyl)-5-[5-(4-methylphenyl)sulfanylfuran-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1ccc(Sc2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(Br)c(C)c3)o2)cc1
• InChI: InChI=1S/C26H22BrN3OS2/c1-16-6-9-19(10-7-16)33-23-13-12-22(31-23)25-24(21-5-3-4-14-28-21)29-26(32)30(25)18-8-11-20(27)17(2)15-18/h3-15,24-25H,1-2H3,(H,29,32)/t24-,25+/m0/s1
• InChIKey: QHDYKEFJIYXIET-LOSJGSFVSA-N
• XLogP: 7.38
• TPSA: 41.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.52
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-1-(4-bromo-3-methylphenyl)-5-[5-(4-methylphenyl)sulfanylfuran-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4R,5S)-1-(4-bromo-3-methylphenyl)-5-[5-(4-methylphenyl)sulfanylfuran-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 100505890) is (4R,5S)-1-(4-bromo-3-methylphenyl)-5-[5-(4-methylphenyl)sulfanylfuran-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for (4R,5S)-1-(4-bromo-3-methylphenyl)-5-[5-(4-methylphenyl)sulfanylfuran-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1ccc(Sc2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(Br)c(C)c3)o2)cc1.

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

The InChIKey is QHDYKEFJIYXIET-LOSJGSFVSA-N. The full InChI is InChI=1S/C26H22BrN3OS2/c1-16-6-9-19(10-7-16)33-23-13-12-22(31-23)25-24(21-5-3-4-14-28-21)29-26(32)30(25)18-8-11-20(27)17(2)15-18/h3-15,24-25H,1-2H3,(H,29,32)/t24-,25+/m0/s1.

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

(4R,5S)-1-(4-bromo-3-methylphenyl)-5-[5-(4-methylphenyl)sulfanylfuran-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 536.52 g/mol, XLogP of 7.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S)-1-(4-bromo-3-methylphenyl)-5-[5-(4-methylphenyl)sulfanylfuran-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100505890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).