3,4-dimethylbenzene-1-carbothioamide; bis(methanedione)

• ChemBase ID: 298786
• Molecular Formular: C11H11NO4S
• Molecular Mass: 253.27434
• Monoisotopic Mass: 253.04087884
• SMILES: Cc1ccc(cc1C)C(=S)N.C(=O)=O.C(=O)=O
• Canonical SMILES: NC(=S)c1ccc(c(c1)C)C.O=C=O.O=C=O
• InChI: InChI=1S/C9H11NS.2CO2/c1-6-3-4-8(9(10)11)5-7(6)2;2*2-1-3/h3-5H,1-2H3,(H2,10,11)
• InChIKey: USTKRXOIMABESI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethylbenzene-1-carbothioamide; bis(methanedione)
• IUPAC Traditional name: 3,4-dimethylbenzenecarbothioamide; bis(carbon dioxide)
• Synonyms: 3,4-Diacetoxythiobenzamide; 3,4-二乙酰基硫代苯胺

Database IDs

• MDL Number: MFCD20265293
• PubChem SID: 180684317
• PubChem CID: 73995883

CALCULATED PROPERTIES

• Acid pKa: 12.964083
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.7405984
• LogD (pH = 7.4): 2.7405996
• Log P: 2.7405984
• Molar Refractivity: 53.2097 cm^3
• Polarizability: 20.105616 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 97%