2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethanethioamide

• ChemBase ID: 266954
• Molecular Formular: C10H9N3OS
• Molecular Mass: 219.26296
• Monoisotopic Mass: 219.04663292
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=S)N
• Canonical SMILES: NC(=S)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C10H9N3OS/c11-9(15)6-13-10(14)8-4-2-1-3-7(8)5-12-13/h1-5H,6H2,(H2,11,15)
• InChIKey: FKUQQTYKBFFCON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethanethioamide
• IUPAC Traditional name: 2-(1-oxophthalazin-2-yl)ethanethioamide
• Synonyms: 2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethanethioamide

Database IDs

• MDL Number: MFCD09943906
• PubChem SID: 164322864
• PubChem CID: 24704588

CALCULATED PROPERTIES

• Acid pKa: 11.5652895
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7741229
• LogD (pH = 7.4): 0.7741491
• Log P: 0.7744753
• Molar Refractivity: 62.9719 cm^3
• Polarizability: 23.238813 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.866

Product Information

• Purity: 95%