3,4-dimethylbenzene-1-carbothioamide

• ChemBase ID: 297853
• Molecular Formular: C9H11NS
• Molecular Mass: 165.25534
• Monoisotopic Mass: 165.06122036
• SMILES: Cc1ccc(cc1C)C(=S)N
• Canonical SMILES: NC(=S)c1ccc(c(c1)C)C
• InChI: InChI=1S/C9H11NS/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3,(H2,10,11)
• InChIKey: MGSZKKVFYBQMPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethylbenzene-1-carbothioamide
• IUPAC Traditional name: 3,4-dimethylbenzenecarbothioamide
• Synonyms: 3,4-Dimethylthiobenzamide; 3,4-DIMETHYL-THIOBENZAMIDE; 3,4-二甲基硫代苯甲酰胺

Database IDs

• CAS Number: 58952-03-7
• MDL Number: MFCD06738326
• PubChem SID: 180683384
• PubChem CID: 20470851

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
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338

Product Information

• Purity: 97%; 98%