2,4-dimethylbenzene-1-carbothioamide

• ChemBase ID: 245117
• Molecular Formular: C9H11NS
• Molecular Mass: 165.25534
• Monoisotopic Mass: 165.06122036
• SMILES: c1(C(=S)N)c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)C(=S)N
• InChI: InChI=1S/C9H11NS/c1-6-3-4-8(9(10)11)7(2)5-6/h3-5H,1-2H3,(H2,10,11)
• InChIKey: UQGIEZGCCUAUGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethylbenzene-1-carbothioamide
• IUPAC Traditional name: 2,4-dimethylbenzenecarbothioamide
• Synonyms: 2,4-dimethylbenzenecarbothioamide

Database IDs

• CAS Number: 57182-70-4
• MDL Number: MFCD06386700
• PubChem SID: 164301027
• PubChem CID: 2517680

CALCULATED PROPERTIES

• Acid pKa: 13.16524
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.7405984
• LogD (pH = 7.4): 2.7405992
• Log P: 2.7405984
• Molar Refractivity: 53.2097 cm^3
• Polarizability: 20.106302 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 62°C
• Hydrophobicity(logP): 2.163

Product Information

• Purity: 95%