N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetamide

C22H25Br2N3O4S — CID 5179070

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

N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetamide (PubChem CID 5179070) has the molecular formula C22H25Br2N3O4S and a molecular weight of 587.33 g/mol. Its IUPAC name is N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetamide.

Molecular Properties

• Compound Name: N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetamide
• PubChem CID: 5179070
• Molecular Formula: C22H25Br2N3O4S
• Molecular Weight: 587.33 g/mol
• Exact Mass: 584.99
• IUPAC Name: N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetamide
• SMILES: Cc1ccc(OCC(=O)NNC(=S)NC(=O)COc2cc(C)c(Br)cc2C(C)C)c(Br)c1
• InChI: InChI=1S/C22H25Br2N3O4S/c1-12(2)15-9-16(23)14(4)8-19(15)31-10-20(28)25-22(32)27-26-21(29)11-30-18-6-5-13(3)7-17(18)24/h5-9,12H,10-11H2,1-4H3,(H,26,29)(H2,25,27,28,32)
• InChIKey: KDPHINMHFOWMLX-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 88.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.33
LogP ≤ 5	4.43
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 N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetamide?

The IUPAC name of N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetamide (CID 5179070) is N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetamide.

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

The canonical SMILES for N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetamide is Cc1ccc(OCC(=O)NNC(=S)NC(=O)COc2cc(C)c(Br)cc2C(C)C)c(Br)c1.

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

The InChIKey is KDPHINMHFOWMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Br2N3O4S/c1-12(2)15-9-16(23)14(4)8-19(15)31-10-20(28)25-22(32)27-26-21(29)11-30-18-6-5-13(3)7-17(18)24/h5-9,12H,10-11H2,1-4H3,(H,26,29)(H2,25,27,28,32).

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

N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetamide has a molecular weight of 587.33 g/mol, XLogP of 4.43, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetamide is sourced from PubChem (CID 5179070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).