3-methylbenzene-1-carbothioamide; methanedione

• ChemBase ID: 298611
• Molecular Formular: C9H9NO2S
• Molecular Mass: 195.23826
• Monoisotopic Mass: 195.03539953
• SMILES: Cc1cccc(c1)C(=S)N.C(=O)=O
• Canonical SMILES: Cc1cccc(c1)C(=S)N.O=C=O
• InChI: InChI=1S/C8H9NS.CO2/c1-6-3-2-4-7(5-6)8(9)10;2-1-3/h2-5H,1H3,(H2,9,10)
• InChIKey: UOEOZBZCJYDMNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbenzene-1-carbothioamide; methanedione
• IUPAC Traditional name: 3-methylbenzenecarbothioamide; carbon dioxide
• Synonyms: 3-(Acetoxy)thiobenzamide; 3-(乙酰氧基)硫代苯酰胺

Database IDs

• MDL Number: MFCD20265224
• PubChem SID: 180684142
• PubChem CID: 73995733

CALCULATED PROPERTIES

• Acid pKa: 12.742453
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.2271771
• LogD (pH = 7.4): 2.2271788
• Log P: 2.2271771
• Molar Refractivity: 48.1685 cm^3
• Polarizability: 18.34035 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: 26-37
• 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-P501

Product Information

• Purity: 97%