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

C25H30N4OS — CID 100598171

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

(4R,5R)-5-(1-tert-butylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100598171) has the molecular formula C25H30N4OS and a molecular weight of 434.61 g/mol. Its IUPAC name is (4R,5R)-5-(1-tert-butylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4R,5R)-5-(1-tert-butylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100598171
• Molecular Formula: C25H30N4OS
• Molecular Weight: 434.61 g/mol
• Exact Mass: 434.21
• IUPAC Name: (4R,5R)-5-(1-tert-butylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(C(C)(C)C)c2)cc1
• InChI: InChI=1S/C25H30N4OS/c1-17(2)30-20-11-9-19(10-12-20)29-23(18-13-15-28(16-18)25(3,4)5)22(27-24(29)31)21-8-6-7-14-26-21/h6-17,22-23H,1-5H3,(H,27,31)/t22-,23+/m0/s1
• InChIKey: OOVKKUJBEJOBBE-XZOQPEGZSA-N
• XLogP: 5.60
• TPSA: 42.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.61
LogP ≤ 5	5.60
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-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4R,5R)-5-(1-tert-butylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 100598171) is (4R,5R)-5-(1-tert-butylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for (4R,5R)-5-(1-tert-butylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(C(C)(C)C)c2)cc1.

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

The InChIKey is OOVKKUJBEJOBBE-XZOQPEGZSA-N. The full InChI is InChI=1S/C25H30N4OS/c1-17(2)30-20-11-9-19(10-12-20)29-23(18-13-15-28(16-18)25(3,4)5)22(27-24(29)31)21-8-6-7-14-26-21/h6-17,22-23H,1-5H3,(H,27,31)/t22-,23+/m0/s1.

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

(4R,5R)-5-(1-tert-butylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 434.61 g/mol, XLogP of 5.60, 5 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-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100598171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).