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

C20H21Br2N3O5S — CID 17357717

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

5-bromo-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide (PubChem CID 17357717) has the molecular formula C20H21Br2N3O5S and a molecular weight of 575.28 g/mol. Its IUPAC name is 5-bromo-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide.

Molecular Properties

• Compound Name: 5-bromo-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
• PubChem CID: 17357717
• Molecular Formula: C20H21Br2N3O5S
• Molecular Weight: 575.28 g/mol
• Exact Mass: 572.96
• IUPAC Name: 5-bromo-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
• SMILES: COCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)COc1ccc(Br)cc1C
• InChI: InChI=1S/C20H21Br2N3O5S/c1-12-9-13(21)3-5-16(12)30-11-18(26)24-25-20(31)23-19(27)15-10-14(22)4-6-17(15)29-8-7-28-2/h3-6,9-10H,7-8,11H2,1-2H3,(H,24,26)(H2,23,25,27,31)
• InChIKey: VQVCAFFSPNQPNP-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 97.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.28
LogP ≤ 5	3.26
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-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide?

The IUPAC name of 5-bromo-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide (CID 17357717) is 5-bromo-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide.

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

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

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

The InChIKey is VQVCAFFSPNQPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Br2N3O5S/c1-12-9-13(21)3-5-16(12)30-11-18(26)24-25-20(31)23-19(27)15-10-14(22)4-6-17(15)29-8-7-28-2/h3-6,9-10H,7-8,11H2,1-2H3,(H,24,26)(H2,23,25,27,31).

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

5-bromo-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide has a molecular weight of 575.28 g/mol, XLogP of 3.26, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide is sourced from PubChem (CID 17357717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).