6-methoxynaphthalene-2-carbothioamide

• ChemBase ID: 273357
• Molecular Formular: C12H11NOS
• Molecular Mass: 217.28684
• Monoisotopic Mass: 217.05613498
• SMILES: C(=S)(c1cc2c(cc(cc2)OC)cc1)N
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(=S)N
• InChI: InChI=1S/C12H11NOS/c1-14-11-5-4-8-6-10(12(13)15)3-2-9(8)7-11/h2-7H,1H3,(H2,13,15)
• InChIKey: SZNBNJFTZHUGPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxynaphthalene-2-carbothioamide
• IUPAC Traditional name: 6-methoxynaphthalene-2-carbothioamide
• Synonyms: 6-methoxynaphthalene-2-carbothioamide

Database IDs

• MDL Number: MFCD09047385
• PubChem SID: 164329267
• PubChem CID: 16774969

CALCULATED PROPERTIES

• Acid pKa: 12.688588
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5455613
• LogD (pH = 7.4): 2.5455632
• Log P: 2.545561
• Molar Refractivity: 66.0407 cm^3
• Polarizability: 26.640621 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Hydrophobicity(logP): 2.746

Product Information

• Purity: 95%