(4R,5R)-5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

C30H32N4OS — CID 100598597

About (4R,5R)-5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

(4R,5R)-5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100598597) has the molecular formula C30H32N4OS and a molecular weight of 496.68 g/mol. Its IUPAC name is (4R,5R)-5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4R,5R)-5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100598597
• Molecular Formula: C30H32N4OS
• Molecular Weight: 496.68 g/mol
• Exact Mass: 496.23
• IUPAC Name: (4R,5R)-5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c(C)n1Cc1ccccc1
• InChI: InChI=1S/C30H32N4OS/c1-20(2)35-25-15-13-24(14-16-25)34-29(28(32-30(34)36)27-12-8-9-17-31-27)26-18-21(3)33(22(26)4)19-23-10-6-5-7-11-23/h5-18,20,28-29H,19H2,1-4H3,(H,32,36)/t28-,29+/m0/s1
• InChIKey: IEIRCNCPHQEDJW-URLMMPGGSA-N
• XLogP: 6.51
• TPSA: 42.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.68
LogP ≤ 5	6.51
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-benzyl-2,5-dimethylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4R,5R)-5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 100598597) is (4R,5R)-5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for (4R,5R)-5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for (4R,5R)-5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c(C)n1Cc1ccccc1.

What is the InChIKey of (4R,5R)-5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is IEIRCNCPHQEDJW-URLMMPGGSA-N. The full InChI is InChI=1S/C30H32N4OS/c1-20(2)35-25-15-13-24(14-16-25)34-29(28(32-30(34)36)27-12-8-9-17-31-27)26-18-21(3)33(22(26)4)19-23-10-6-5-7-11-23/h5-18,20,28-29H,19H2,1-4H3,(H,32,36)/t28-,29+/m0/s1.

What are the key properties of (4R,5R)-5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

(4R,5R)-5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 496.68 g/mol, XLogP of 6.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100598597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).