4-(2-methoxyphenoxy)benzene-1-carbothioamide

• ChemBase ID: 274570
• Molecular Formular: C14H13NO2S
• Molecular Mass: 259.32352
• Monoisotopic Mass: 259.06669966
• SMILES: C(=S)(c1ccc(Oc2c(OC)cccc2)cc1)N
• Canonical SMILES: COc1ccccc1Oc1ccc(cc1)C(=S)N
• InChI: InChI=1S/C14H13NO2S/c1-16-12-4-2-3-5-13(12)17-11-8-6-10(7-9-11)14(15)18/h2-9H,1H3,(H2,15,18)
• InChIKey: XSCNACOAZUKIPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxyphenoxy)benzene-1-carbothioamide
• IUPAC Traditional name: 4-(2-methoxyphenoxy)benzenecarbothioamide
• Synonyms: 4-(2-methoxyphenoxy)benzene-1-carbothioamide

Database IDs

• MDL Number: MFCD09713890
• PubChem SID: 164330480
• PubChem CID: 20994186

CALCULATED PROPERTIES

• Acid pKa: 12.551844
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0563717
• LogD (pH = 7.4): 3.0563743
• Log P: 3.0563717
• Molar Refractivity: 75.8313 cm^3
• Polarizability: 29.388952 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): 3.172

Product Information

• Purity: 95%