5-bromo-N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide

C22H25Br2N3O5S — CID 17357724

About 5-bromo-N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide

5-bromo-N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide (PubChem CID 17357724) has the molecular formula C22H25Br2N3O5S and a molecular weight of 603.33 g/mol. Its IUPAC name is 5-bromo-N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide.

Molecular Properties

• Compound Name: 5-bromo-N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
• PubChem CID: 17357724
• Molecular Formula: C22H25Br2N3O5S
• Molecular Weight: 603.33 g/mol
• Exact Mass: 600.99
• IUPAC Name: 5-bromo-N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
• SMILES: COCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)COc1ccc(C(C)C)cc1Br
• InChI: InChI=1S/C22H25Br2N3O5S/c1-13(2)14-4-6-19(17(24)10-14)32-12-20(28)26-27-22(33)25-21(29)16-11-15(23)5-7-18(16)31-9-8-30-3/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,26,28)(H2,25,27,29,33)
• InChIKey: CFUOEGOZSPUMJE-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 97.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.33
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide?

The IUPAC name of 5-bromo-N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide (CID 17357724) is 5-bromo-N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide.

What is the SMILES notation for 5-bromo-N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide?

The canonical SMILES for 5-bromo-N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide is COCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)COc1ccc(C(C)C)cc1Br.

What is the InChIKey of 5-bromo-N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide?

The InChIKey is CFUOEGOZSPUMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Br2N3O5S/c1-13(2)14-4-6-19(17(24)10-14)32-12-20(28)26-27-22(33)25-21(29)16-11-15(23)5-7-18(16)31-9-8-30-3/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,26,28)(H2,25,27,29,33).

What are the key properties of 5-bromo-N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide?

5-bromo-N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide has a molecular weight of 603.33 g/mol, XLogP of 4.07, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide is sourced from PubChem (CID 17357724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).