2,4-dimethoxybenzene-1-carbothioamide

• ChemBase ID: 235333
• Molecular Formular: C9H11NO2S
• Molecular Mass: 197.25414
• Monoisotopic Mass: 197.0510496
• SMILES: c1(C(=S)N)c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1C(=S)N
• InChI: InChI=1S/C9H11NO2S/c1-11-6-3-4-7(9(10)13)8(5-6)12-2/h3-5H,1-2H3,(H2,10,13)
• InChIKey: KYGPUPQKDUNOLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethoxybenzene-1-carbothioamide
• IUPAC Traditional name: 2,4-dimethoxybenzenecarbothioamide
• Synonyms: 2,4-dimethoxybenzenecarbothioamide

Database IDs

• CAS Number: 23822-07-3
• MDL Number: MFCD04973328
• PubChem SID: 164291243
• PubChem CID: 3857241

CALCULATED PROPERTIES

• Acid pKa: 11.773054
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3984134
• LogD (pH = 7.4): 1.3984296
• Log P: 1.3984132
• Molar Refractivity: 56.0537 cm^3
• Polarizability: 21.566618 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.523

Product Information

• Purity: 95%