4-[3-(dimethylamino)phenoxy]benzene-1-carbothioamide

• ChemBase ID: 237542
• Molecular Formular: C15H16N2OS
• Molecular Mass: 272.36534
• Monoisotopic Mass: 272.09833414
• SMILES: C(=S)(c1ccc(Oc2cc(N(C)C)ccc2)cc1)N
• Canonical SMILES: CN(c1cccc(c1)Oc1ccc(cc1)C(=S)N)C
• InChI: InChI=1S/C15H16N2OS/c1-17(2)12-4-3-5-14(10-12)18-13-8-6-11(7-9-13)15(16)19/h3-10H,1-2H3,(H2,16,19)
• InChIKey: JPXIKQNBFBIABD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(dimethylamino)phenoxy]benzene-1-carbothioamide
• IUPAC Traditional name: 4-[3-(dimethylamino)phenoxy]benzenecarbothioamide
• Synonyms: 4-[3-(dimethylamino)phenoxy]benzene-1-carbothioamide

Database IDs

• MDL Number: MFCD13288660
• PubChem SID: 164293452
• PubChem CID: 61229842

CALCULATED PROPERTIES

• Acid pKa: 12.564319
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3149557
• LogD (pH = 7.4): 3.3219988
• Log P: 3.3220868
• Molar Refractivity: 83.7967 cm^3
• Polarizability: 31.709433 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 3.768

Product Information

• Purity: 95%