3,5-Diiodo-2-[(3-methyl-4-nitrobenzoyl)carbamothioylamino]benzoic acid

Base Information

• Chemical Name: 3,5-Diiodo-2-[(3-methyl-4-nitrobenzoyl)carbamothioylamino]benzoic acid
• CAS No.: 530138-35-3
• Molecular Formula: C16H11I2N3O5S
• Molecular Weight: 611.15
• DSSTox Substance ID: DTXSID50390721
• Wikidata: Q82187697
• Mol file: 530138-35-3.mol

Synonyms:DTXSID50390721;3,5-diiodo-2-[(3-methyl-4-nitrobenzoyl)carbamothioylamino]benzoic acid;AKOS000293588;530138-35-3

Chemical Property of 3,5-Diiodo-2-[(3-methyl-4-nitrobenzoyl)carbamothioylamino]benzoic acid

Chemical Property:

• PSA: 166.87000
• LogP: 5.25590
• XLogP3: 4.5
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 610.85089
• Heavy Atom Count: 27
• Complexity: 617

Purity/Quality:

3,5-DIIODO-2-[[[(3-METHYL-4-NITROBENZOYL)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: CC1=C(C=CC(=C1)C(=O)NC(=S)NC2=C(C=C(C=C2I)I)C(=O)O)[N+](=O)[O-]