(4S,5S)-5-(1-cyclohexylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

C27H32N4OS — CID 100602795

About (4S,5S)-5-(1-cyclohexylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

(4S,5S)-5-(1-cyclohexylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100602795) has the molecular formula C27H32N4OS and a molecular weight of 460.65 g/mol. Its IUPAC name is (4S,5S)-5-(1-cyclohexylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4S,5S)-5-(1-cyclohexylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100602795
• Molecular Formula: C27H32N4OS
• Molecular Weight: 460.65 g/mol
• Exact Mass: 460.23
• IUPAC Name: (4S,5S)-5-(1-cyclohexylpyrrol-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(C3CCCCC3)c2)cc1
• InChI: InChI=1S/C27H32N4OS/c1-19(2)32-23-13-11-22(12-14-23)31-26(25(29-27(31)33)24-10-6-7-16-28-24)20-15-17-30(18-20)21-8-4-3-5-9-21/h6-7,10-19,21,25-26H,3-5,8-9H2,1-2H3,(H,29,33)/t25-,26+/m1/s1
• InChIKey: LWNAPPFGXDNWCD-FTJBHMTQSA-N
• XLogP: 6.35
• TPSA: 42.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.65
LogP ≤ 5	6.35
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 (4S,5S)-5-(1-cyclohexylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4S,5S)-5-(1-cyclohexylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 100602795) is (4S,5S)-5-(1-cyclohexylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for (4S,5S)-5-(1-cyclohexylpyrrol-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(C3CCCCC3)c2)cc1.

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

The InChIKey is LWNAPPFGXDNWCD-FTJBHMTQSA-N. The full InChI is InChI=1S/C27H32N4OS/c1-19(2)32-23-13-11-22(12-14-23)31-26(25(29-27(31)33)24-10-6-7-16-28-24)20-15-17-30(18-20)21-8-4-3-5-9-21/h6-7,10-19,21,25-26H,3-5,8-9H2,1-2H3,(H,29,33)/t25-,26+/m1/s1.

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

(4S,5S)-5-(1-cyclohexylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 460.65 g/mol, XLogP of 6.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-5-(1-cyclohexylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100602795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).