3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanethioamide

• ChemBase ID: 263824
• Molecular Formular: C11H10N2O2S
• Molecular Mass: 234.2743
• Monoisotopic Mass: 234.04629857
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCC(=S)N
• Canonical SMILES: NC(=S)CCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C11H10N2O2S/c12-9(16)5-6-13-10(14)7-3-1-2-4-8(7)11(13)15/h1-4H,5-6H2,(H2,12,16)
• InChIKey: DJQBXHATCJIPIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanethioamide
• IUPAC Traditional name: 3-(1,3-dioxoisoindol-2-yl)propanethioamide
• Synonyms: 3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanethioamide

Database IDs

• MDL Number: MFCD02932980
• PubChem SID: 164319734
• PubChem CID: 969678

CALCULATED PROPERTIES

• Acid pKa: 12.813047
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.71499693
• LogD (pH = 7.4): 0.7149984
• Log P: 0.71502215
• Molar Refractivity: 64.8086 cm^3
• Polarizability: 24.22585 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): 1.067

Product Information

• Purity: 95%