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

Base Information

• Chemical Name: 5-Iodo-2-[(3-methyl-4-nitrobenzoyl)carbamothioylamino]benzoic acid
• CAS No.: 586391-71-1
• Molecular Formula: C16H12IN3O5S
• Molecular Weight: 485.25
• DSSTox Substance ID: DTXSID40409311
• Wikidata: Q82215091
• Mol file: 586391-71-1.mol

Synonyms:586391-71-1;5-iodo-2-[(3-methyl-4-nitrobenzoyl)carbamothioylamino]benzoic acid;DTXSID40409311;AKOS000293713

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

Chemical Property:

• PSA: 166.87000
• LogP: 4.65130
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 484.95424
• Heavy Atom Count: 26
• Complexity: 585

Purity/Quality:

5-IODO-2-[[[(3-METHYL-4-NITROBENZOYL)AMINO]THIOXOMETHYL]AMINO]-BENZOIC ACID 95.00% ^*data from reagent suppliers

Safty Information:

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MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=CC(=C1)C(=O)NC(=S)NC2=C(C=C(C=C2)I)C(=O)O)[N+](=O)[O-]

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