3,5-Dibromo-2-[(2-iodobenzoyl)carbamothioylamino]benzoic acid

Base Information

• Chemical Name: 3,5-Dibromo-2-[(2-iodobenzoyl)carbamothioylamino]benzoic acid
• CAS No.: 530126-93-3
• Molecular Formula: C15H9Br2IN2O3S
• Molecular Weight: 584.02
• DSSTox Substance ID: DTXSID50390847
• Wikidata: Q82187914
• Mol file: 530126-93-3.mol

Synonyms:3,5-dibromo-2-[(2-iodobenzoyl)carbamothioylamino]benzoic acid;DTXSID50390847;AKOS000293514;530126-93-3

Chemical Property of 3,5-Dibromo-2-[(2-iodobenzoyl)carbamothioylamino]benzoic acid

Chemical Property:

• PKA: 2.68±0.36(Predicted)
• PSA: 121.05000
• Density: 2.198±0.06 g/cm3(Predicted)
• LogP: 5.43650
• XLogP3: 5.1
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 583.77249
• Heavy Atom Count: 24
• Complexity: 511

Purity/Quality:

3,5-DIBROMO-2-[[[(2-IODOBENZOYL)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)C(=O)NC(=S)NC2=C(C=C(C=C2Br)Br)C(=O)O)I