(4S,5R)-5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

C31H34N4OS — CID 100599909

About (4S,5R)-5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

(4S,5R)-5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100599909) has the molecular formula C31H34N4OS and a molecular weight of 510.71 g/mol. Its IUPAC name is (4S,5R)-5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4S,5R)-5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100599909
• Molecular Formula: C31H34N4OS
• Molecular Weight: 510.71 g/mol
• Exact Mass: 510.25
• IUPAC Name: (4S,5R)-5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cc(C)cc(-n2c(C)cc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(OC(C)C)cc3)c2C)c1
• InChI: InChI=1S/C31H34N4OS/c1-19(2)36-26-12-10-24(11-13-26)35-30(29(33-31(35)37)28-9-7-8-14-32-28)27-18-22(5)34(23(27)6)25-16-20(3)15-21(4)17-25/h7-19,29-30H,1-6H3,(H,33,37)/t29-,30-/m1/s1
• InChIKey: OMRTWRQXAOAGOH-LOYHVIPDSA-N
• XLogP: 7.07
• 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	510.71
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4S,5R)-5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 100599909) is (4S,5R)-5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for (4S,5R)-5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc(C)cc(-n2c(C)cc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(OC(C)C)cc3)c2C)c1.

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

The InChIKey is OMRTWRQXAOAGOH-LOYHVIPDSA-N. The full InChI is InChI=1S/C31H34N4OS/c1-19(2)36-26-12-10-24(11-13-26)35-30(29(33-31(35)37)28-9-7-8-14-32-28)27-18-22(5)34(23(27)6)25-16-20(3)15-21(4)17-25/h7-19,29-30H,1-6H3,(H,33,37)/t29-,30-/m1/s1.

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

(4S,5R)-5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 510.71 g/mol, XLogP of 7.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100599909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).