(4R,5S)-5-(1-naphthalen-2-ylpyrrol-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

C31H28N4OS — CID 100601602

About (4R,5S)-5-(1-naphthalen-2-ylpyrrol-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

(4R,5S)-5-(1-naphthalen-2-ylpyrrol-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100601602) has the molecular formula C31H28N4OS and a molecular weight of 504.66 g/mol. Its IUPAC name is (4R,5S)-5-(1-naphthalen-2-ylpyrrol-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4R,5S)-5-(1-naphthalen-2-ylpyrrol-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100601602
• Molecular Formula: C31H28N4OS
• Molecular Weight: 504.66 g/mol
• Exact Mass: 504.20
• IUPAC Name: (4R,5S)-5-(1-naphthalen-2-ylpyrrol-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc3ccccc3c2)cc1
• InChI: InChI=1S/C31H28N4OS/c1-21(2)36-26-16-14-24(15-17-26)35-30(29(33-31(35)37)27-10-5-6-18-32-27)28-11-7-19-34(28)25-13-12-22-8-3-4-9-23(22)20-25/h3-21,29-30H,1-2H3,(H,33,37)/t29-,30+/m0/s1
• InChIKey: ATGPMGLEHLIVED-XZWHSSHBSA-N
• XLogP: 6.99
• TPSA: 42.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.66
LogP ≤ 5	6.99
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,5S)-5-(1-naphthalen-2-ylpyrrol-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4R,5S)-5-(1-naphthalen-2-ylpyrrol-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 100601602) is (4R,5S)-5-(1-naphthalen-2-ylpyrrol-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for (4R,5S)-5-(1-naphthalen-2-ylpyrrol-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for (4R,5S)-5-(1-naphthalen-2-ylpyrrol-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc3ccccc3c2)cc1.

What is the InChIKey of (4R,5S)-5-(1-naphthalen-2-ylpyrrol-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is ATGPMGLEHLIVED-XZWHSSHBSA-N. The full InChI is InChI=1S/C31H28N4OS/c1-21(2)36-26-16-14-24(15-17-26)35-30(29(33-31(35)37)27-10-5-6-18-32-27)28-11-7-19-34(28)25-13-12-22-8-3-4-9-23(22)20-25/h3-21,29-30H,1-2H3,(H,33,37)/t29-,30+/m0/s1.

What are the key properties of (4R,5S)-5-(1-naphthalen-2-ylpyrrol-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

(4R,5S)-5-(1-naphthalen-2-ylpyrrol-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 504.66 g/mol, XLogP of 6.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S)-5-(1-naphthalen-2-ylpyrrol-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100601602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).