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

C22H26BrN3O5S — CID 17353957

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

N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide (PubChem CID 17353957) has the molecular formula C22H26BrN3O5S and a molecular weight of 524.44 g/mol. Its IUPAC name is N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide.

Molecular Properties

• Compound Name: N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide
• PubChem CID: 17353957
• Molecular Formula: C22H26BrN3O5S
• Molecular Weight: 524.44 g/mol
• Exact Mass: 523.08
• IUPAC Name: N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide
• SMILES: COCCOc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc(C(C)C)cc2Br)cc1
• InChI: InChI=1S/C22H26BrN3O5S/c1-14(2)16-6-9-19(18(23)12-16)31-13-20(27)25-26-22(32)24-21(28)15-4-7-17(8-5-15)30-11-10-29-3/h4-9,12,14H,10-11,13H2,1-3H3,(H,25,27)(H2,24,26,28,32)
• InChIKey: NRHGHNRYUWDINQ-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 97.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.44
LogP ≤ 5	3.31
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 N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide?

The IUPAC name of N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide (CID 17353957) is N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide.

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

The canonical SMILES for N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide is COCCOc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc(C(C)C)cc2Br)cc1.

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

The InChIKey is NRHGHNRYUWDINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O5S/c1-14(2)16-6-9-19(18(23)12-16)31-13-20(27)25-26-22(32)24-21(28)15-4-7-17(8-5-15)30-11-10-29-3/h4-9,12,14H,10-11,13H2,1-3H3,(H,25,27)(H2,24,26,28,32).

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

N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide has a molecular weight of 524.44 g/mol, XLogP of 3.31, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide is sourced from PubChem (CID 17353957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).