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

C20H21Br2N3O4S — CID 17094680

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

5-bromo-N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-methoxybenzamide (PubChem CID 17094680) has the molecular formula C20H21Br2N3O4S and a molecular weight of 559.28 g/mol. Its IUPAC name is 5-bromo-N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-methoxybenzamide.

Molecular Properties

• Compound Name: 5-bromo-N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-methoxybenzamide
• PubChem CID: 17094680
• Molecular Formula: C20H21Br2N3O4S
• Molecular Weight: 559.28 g/mol
• Exact Mass: 556.96
• IUPAC Name: 5-bromo-N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-methoxybenzamide
• SMILES: COc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)COc1ccc(C(C)C)cc1Br
• InChI: InChI=1S/C20H21Br2N3O4S/c1-11(2)12-4-6-17(15(22)8-12)29-10-18(26)24-25-20(30)23-19(27)14-9-13(21)5-7-16(14)28-3/h4-9,11H,10H2,1-3H3,(H,24,26)(H2,23,25,27,30)
• InChIKey: BEMVQJJDHBHDQJ-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 88.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.28
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-methoxybenzamide?

The IUPAC name of 5-bromo-N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-methoxybenzamide (CID 17094680) is 5-bromo-N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-methoxybenzamide.

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

The canonical SMILES for 5-bromo-N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-methoxybenzamide is COc1ccc(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-methoxybenzamide?

The InChIKey is BEMVQJJDHBHDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Br2N3O4S/c1-11(2)12-4-6-17(15(22)8-12)29-10-18(26)24-25-20(30)23-19(27)14-9-13(21)5-7-16(14)28-3/h4-9,11H,10H2,1-3H3,(H,24,26)(H2,23,25,27,30).

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

5-bromo-N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-methoxybenzamide has a molecular weight of 559.28 g/mol, XLogP of 4.06, 6 rotatable bonds, 3 hydrogen bond donors, and 5 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-methoxybenzamide is sourced from PubChem (CID 17094680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).