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

C29H29BrN4OS — CID 100599215

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

(4S,5R)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100599215) has the molecular formula C29H29BrN4OS and a molecular weight of 561.55 g/mol. Its IUPAC name is (4S,5R)-5-[1-(3-bromophenyl)-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-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100599215
• Molecular Formula: C29H29BrN4OS
• Molecular Weight: 561.55 g/mol
• Exact Mass: 560.12
• IUPAC Name: (4S,5R)-5-[1-(3-bromophenyl)-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)n1-c1cccc(Br)c1
• InChI: InChI=1S/C29H29BrN4OS/c1-18(2)35-24-13-11-22(12-14-24)34-28(27(32-29(34)36)26-10-5-6-15-31-26)25-16-19(3)33(20(25)4)23-9-7-8-21(30)17-23/h5-18,27-28H,1-4H3,(H,32,36)/t27-,28-/m1/s1
• InChIKey: XNFXFYAMNQHDHD-VSGBNLITSA-N
• XLogP: 7.22
• TPSA: 42.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.55
LogP ≤ 5	7.22
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-bromophenyl)-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-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 100599215) is (4S,5R)-5-[1-(3-bromophenyl)-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-bromophenyl)-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-bromophenyl)-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)n1-c1cccc(Br)c1.

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

The InChIKey is XNFXFYAMNQHDHD-VSGBNLITSA-N. The full InChI is InChI=1S/C29H29BrN4OS/c1-18(2)35-24-13-11-22(12-14-24)34-28(27(32-29(34)36)26-10-5-6-15-31-26)25-16-19(3)33(20(25)4)23-9-7-8-21(30)17-23/h5-18,27-28H,1-4H3,(H,32,36)/t27-,28-/m1/s1.

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

(4S,5R)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 561.55 g/mol, XLogP of 7.22, 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-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100599215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).