4-ethoxy-3-methoxybenzene-1-carbothioamide

• ChemBase ID: 233689
• Molecular Formular: C10H13NO2S
• Molecular Mass: 211.28072
• Monoisotopic Mass: 211.06669966
• SMILES: C(=S)(c1cc(c(cc1)OCC)OC)N
• Canonical SMILES: CCOc1ccc(cc1OC)C(=S)N
• InChI: InChI=1S/C10H13NO2S/c1-3-13-8-5-4-7(10(11)14)6-9(8)12-2/h4-6H,3H2,1-2H3,(H2,11,14)
• InChIKey: XNFZUJTUOOAARW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-3-methoxybenzene-1-carbothioamide
• IUPAC Traditional name: 4-ethoxy-3-methoxybenzenecarbothioamide
• Synonyms: 4-ethoxy-3-methoxybenzenecarbothioamide

Database IDs

• MDL Number: MFCD04620387
• PubChem SID: 164289599
• PubChem CID: 2492391

CALCULATED PROPERTIES

• Acid pKa: 12.321677
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7552211
• LogD (pH = 7.4): 1.7552258
• Log P: 1.7552211
• Molar Refractivity: 60.8023 cm^3
• Polarizability: 23.407646 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.772

Product Information

• Purity: 95%