2-[(5-Chloro-2-methoxybenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid

Base Information

• Chemical Name: 2-[(5-Chloro-2-methoxybenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid
• CAS No.: 535947-59-2
• Molecular Formula: C16H11ClI2N2O4S
• Molecular Weight: 616.6
• DSSTox Substance ID: DTXSID00390630
• Wikidata: Q82187529
• Mol file: 535947-59-2.mol

Synonyms:2-[(5-chloro-2-methoxybenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid;535947-59-2;DTXSID00390630;AKOS000293633

Chemical Property of 2-[(5-Chloro-2-methoxybenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid

Chemical Property:

• PKA: 2.76±0.36(Predicted)
• PSA: 130.28000
• Density: 2.117±0.06 g/cm3(Predicted)
• LogP: 5.17810
• XLogP3: 4.9
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 615.82175
• Heavy Atom Count: 26
• Complexity: 556

Purity/Quality:

2-[[[(5-CHLORO-2-METHOXYBENZOYL)AMINO]THIOXOMETHYL]AMINO]-3,5-DIIODO-BENZOIC ACID 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C(C=C(C=C1)Cl)C(=O)NC(=S)NC2=C(C=C(C=C2I)I)C(=O)O