(4R,5S)-1-(4-bromo-3-methylphenyl)-5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione

C₂₃H₂₅BrN₄S — CID 100505971

About (4R,5S)-1-(4-bromo-3-methylphenyl)-5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione

(4R,5S)-1-(4-bromo-3-methylphenyl)-5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100505971) has the molecular formula C₂₃H₂₅BrN₄S and a molecular weight of 469.45 g/mol. Its IUPAC name is (4R,5S)-1-(4-bromo-3-methylphenyl)-5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4R,5S)-1-(4-bromo-3-methylphenyl)-5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100505971
• Molecular Formula: C₂₃H₂₅BrN₄S
• Molecular Weight: 469.45 g/mol
• Exact Mass: 468.10
• IUPAC Name: (4R,5S)-1-(4-bromo-3-methylphenyl)-5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: CCn1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Br)c(C)c2)c1C
• InChI: InChI=1S/C23H25BrN4S/c1-5-27-15(3)13-18(16(27)4)22-21(20-8-6-7-11-25-20)26-23(29)28(22)17-9-10-19(24)14(2)12-17/h6-13,21-22H,5H2,1-4H3,(H,26,29)/t21-,22-/m0/s1
• InChIKey: ONWVKAFKEZCDBI-VXKWHMMOSA-N
• XLogP: 5.77
• TPSA: 33.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.45
LogP ≤ 5	5.77
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,5S)-1-(4-bromo-3-methylphenyl)-5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4R,5S)-1-(4-bromo-3-methylphenyl)-5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione (CID 100505971) is (4R,5S)-1-(4-bromo-3-methylphenyl)-5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for (4R,5S)-1-(4-bromo-3-methylphenyl)-5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione is CCn1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Br)c(C)c2)c1C.

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

The InChIKey is ONWVKAFKEZCDBI-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H25BrN4S/c1-5-27-15(3)13-18(16(27)4)22-21(20-8-6-7-11-25-20)26-23(29)28(22)17-9-10-19(24)14(2)12-17/h6-13,21-22H,5H2,1-4H3,(H,26,29)/t21-,22-/m0/s1.

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

(4R,5S)-1-(4-bromo-3-methylphenyl)-5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 469.45 g/mol, XLogP of 5.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S)-1-(4-bromo-3-methylphenyl)-5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100505971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 100505971 — identifiers, structure, computed properties (public domain)

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