5-Iodo-2-[[3-(phenoxymethyl)benzoyl]carbamothioylamino]benzoic acid

Base Information

• Chemical Name: 5-Iodo-2-[[3-(phenoxymethyl)benzoyl]carbamothioylamino]benzoic acid
• CAS No.: 531534-43-7
• Molecular Formula: C22H17IN2O4S
• Molecular Weight: 532.35
• DSSTox Substance ID: DTXSID30409183
• Wikidata: Q82214902
• Mol file: 531534-43-7.mol

Synonyms:531534-43-7;5-iodo-2-[[3-(phenoxymethyl)benzoyl]carbamothioylamino]benzoic acid;DTXSID30409183;AKOS000293349;5-Iodo-2-[[[[3-(phenoxymethyl)benzoyl]amino]thioxomethyl]amino]-benzoic acid

Chemical Property of 5-Iodo-2-[[3-(phenoxymethyl)benzoyl]carbamothioylamino]benzoic acid

Chemical Property:

• PKA: 3.10±0.36(Predicted)
• PSA: 130.28000
• Density: 1.674±0.06 g/cm3(Predicted)
• LogP: 5.49050
• XLogP3: 5.2
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 531.99538
• Heavy Atom Count: 30
• Complexity: 614

Purity/Quality:

5-IODO-2-[[[[3-(PHENOXYMETHYL)BENZOYL]AMINO]THIOXOMETHYL]AMINO]-BENZOIC ACID 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)OCC2=CC(=CC=C2)C(=O)NC(=S)NC3=C(C=C(C=C3)I)C(=O)O