3-(phenoxymethyl)thiophene-2-carbothioamide

• ChemBase ID: 85989
• Molecular Formular: C12H11NOS2
• Molecular Mass: 249.35184
• Monoisotopic Mass: 249.02820598
• SMILES: s1c(c(cc1)COc1ccccc1)C(=S)N
• Canonical SMILES: NC(=S)c1sccc1COc1ccccc1
• InChI: InChI=1S/C12H11NOS2/c13-12(15)11-9(6-7-16-11)8-14-10-4-2-1-3-5-10/h1-7H,8H2,(H2,13,15)
• InChIKey: IOCTVBGDCAMSIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(phenoxymethyl)thiophene-2-carbothioamide
• IUPAC Traditional name: 3-(phenoxymethyl)thiophene-2-carbothioamide
• Synonyms: 3-(phenoxymethyl)thiophene-2-carbothioamide

Database IDs

• MDL Number: MFCD01934471
• PubChem SID: 162073105
• PubChem CID: 2797035

CALCULATED PROPERTIES

• Acid pKa: 15.01085
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.193439
• LogD (pH = 7.4): 3.193439
• Log P: 3.193439
• Molar Refractivity: 71.093 cm^3
• Polarizability: 27.301924 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true