(4R,5R)-5-(1-tert-butylpyrrol-3-yl)-1-(3-chloro-4-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

C23H25ClN4OS — CID 100511793

About (4R,5R)-5-(1-tert-butylpyrrol-3-yl)-1-(3-chloro-4-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

(4R,5R)-5-(1-tert-butylpyrrol-3-yl)-1-(3-chloro-4-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100511793) has the molecular formula C23H25ClN4OS and a molecular weight of 441.00 g/mol. Its IUPAC name is (4R,5R)-5-(1-tert-butylpyrrol-3-yl)-1-(3-chloro-4-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4R,5R)-5-(1-tert-butylpyrrol-3-yl)-1-(3-chloro-4-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100511793
• Molecular Formula: C23H25ClN4OS
• Molecular Weight: 441.00 g/mol
• Exact Mass: 440.14
• IUPAC Name: (4R,5R)-5-(1-tert-butylpyrrol-3-yl)-1-(3-chloro-4-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(C(C)(C)C)c2)cc1Cl
• InChI: InChI=1S/C23H25ClN4OS/c1-23(2,3)27-12-10-15(14-27)21-20(18-7-5-6-11-25-18)26-22(30)28(21)16-8-9-19(29-4)17(24)13-16/h5-14,20-21H,1-4H3,(H,26,30)/t20-,21+/m0/s1
• InChIKey: ILAHOPLTJXMLQK-LEWJYISDSA-N
• XLogP: 5.48
• TPSA: 42.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.00
LogP ≤ 5	5.48
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,5R)-5-(1-tert-butylpyrrol-3-yl)-1-(3-chloro-4-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4R,5R)-5-(1-tert-butylpyrrol-3-yl)-1-(3-chloro-4-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 100511793) is (4R,5R)-5-(1-tert-butylpyrrol-3-yl)-1-(3-chloro-4-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for (4R,5R)-5-(1-tert-butylpyrrol-3-yl)-1-(3-chloro-4-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for (4R,5R)-5-(1-tert-butylpyrrol-3-yl)-1-(3-chloro-4-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(C(C)(C)C)c2)cc1Cl.

What is the InChIKey of (4R,5R)-5-(1-tert-butylpyrrol-3-yl)-1-(3-chloro-4-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is ILAHOPLTJXMLQK-LEWJYISDSA-N. The full InChI is InChI=1S/C23H25ClN4OS/c1-23(2,3)27-12-10-15(14-27)21-20(18-7-5-6-11-25-18)26-22(30)28(21)16-8-9-19(29-4)17(24)13-16/h5-14,20-21H,1-4H3,(H,26,30)/t20-,21+/m0/s1.

What are the key properties of (4R,5R)-5-(1-tert-butylpyrrol-3-yl)-1-(3-chloro-4-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

(4R,5R)-5-(1-tert-butylpyrrol-3-yl)-1-(3-chloro-4-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 441.00 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-5-(1-tert-butylpyrrol-3-yl)-1-(3-chloro-4-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100511793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).