N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide

C26H26BrN3O5S — CID 4955443

About N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide

N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide (PubChem CID 4955443) has the molecular formula C26H26BrN3O5S and a molecular weight of 572.48 g/mol. Its IUPAC name is N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide.

Molecular Properties

• Compound Name: N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
• PubChem CID: 4955443
• Molecular Formula: C26H26BrN3O5S
• Molecular Weight: 572.48 g/mol
• Exact Mass: 571.08
• IUPAC Name: N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
• SMILES: CCc1ccc(OCC(=O)NNC(=S)NC(=O)c2cccc(OCCOc3ccccc3)c2)c(Br)c1
• InChI: InChI=1S/C26H26BrN3O5S/c1-2-18-11-12-23(22(27)15-18)35-17-24(31)29-30-26(36)28-25(32)19-7-6-10-21(16-19)34-14-13-33-20-8-4-3-5-9-20/h3-12,15-16H,2,13-14,17H2,1H3,(H,29,31)(H2,28,30,32,36)
• InChIKey: IRRJPBVMMVAKIQ-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 97.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.48
LogP ≤ 5	4.18
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-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide?

The IUPAC name of N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide (CID 4955443) is N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide.

What is the SMILES notation for N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide?

The canonical SMILES for N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide is CCc1ccc(OCC(=O)NNC(=S)NC(=O)c2cccc(OCCOc3ccccc3)c2)c(Br)c1.

What is the InChIKey of N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide?

The InChIKey is IRRJPBVMMVAKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrN3O5S/c1-2-18-11-12-23(22(27)15-18)35-17-24(31)29-30-26(36)28-25(32)19-7-6-10-21(16-19)34-14-13-33-20-8-4-3-5-9-20/h3-12,15-16H,2,13-14,17H2,1H3,(H,29,31)(H2,28,30,32,36).

What are the key properties of N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide?

N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide has a molecular weight of 572.48 g/mol, XLogP of 4.18, 10 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-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide is sourced from PubChem (CID 4955443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).