(4S,5S)-1-(4-bromo-3-methylphenyl)-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione

C26H25BrN4OS — CID 100505305

About (4S,5S)-1-(4-bromo-3-methylphenyl)-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione

(4S,5S)-1-(4-bromo-3-methylphenyl)-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100505305) has the molecular formula C26H25BrN4OS and a molecular weight of 521.48 g/mol. Its IUPAC name is (4S,5S)-1-(4-bromo-3-methylphenyl)-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4S,5S)-1-(4-bromo-3-methylphenyl)-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100505305
• Molecular Formula: C26H25BrN4OS
• Molecular Weight: 521.48 g/mol
• Exact Mass: 520.09
• IUPAC Name: (4S,5S)-1-(4-bromo-3-methylphenyl)-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccco3)c2C)ccc1Br
• InChI: InChI=1S/C26H25BrN4OS/c1-16-13-19(9-10-22(16)27)31-25(24(29-26(31)33)23-8-4-5-11-28-23)21-14-17(2)30(18(21)3)15-20-7-6-12-32-20/h4-14,24-25H,15H2,1-3H3,(H,29,33)/t24-,25+/m1/s1
• InChIKey: GCVVHXCQWQFPLF-RPBOFIJWSA-N
• XLogP: 6.39
• TPSA: 46.23 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	521.48
LogP ≤ 5	6.39
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 (4S,5S)-1-(4-bromo-3-methylphenyl)-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4S,5S)-1-(4-bromo-3-methylphenyl)-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 100505305) is (4S,5S)-1-(4-bromo-3-methylphenyl)-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for (4S,5S)-1-(4-bromo-3-methylphenyl)-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccco3)c2C)ccc1Br.

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

The InChIKey is GCVVHXCQWQFPLF-RPBOFIJWSA-N. The full InChI is InChI=1S/C26H25BrN4OS/c1-16-13-19(9-10-22(16)27)31-25(24(29-26(31)33)23-8-4-5-11-28-23)21-14-17(2)30(18(21)3)15-20-7-6-12-32-20/h4-14,24-25H,15H2,1-3H3,(H,29,33)/t24-,25+/m1/s1.

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

(4S,5S)-1-(4-bromo-3-methylphenyl)-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 521.48 g/mol, XLogP of 6.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-1-(4-bromo-3-methylphenyl)-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100505305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).