3-{[3-(aminomethyl)phenyl]methyl}-1,3-thiazolidine-2,4-dione

• ChemBase ID: 281704
• Molecular Formular: C11H12N2O2S
• Molecular Mass: 236.29018
• Monoisotopic Mass: 236.06194863
• SMILES: N1(C(=O)SCC1=O)Cc1cc(CN)ccc1
• Canonical SMILES: NCc1cccc(c1)CN1C(=O)CSC1=O
• InChI: InChI=1S/C11H12N2O2S/c12-5-8-2-1-3-9(4-8)6-13-10(14)7-16-11(13)15/h1-4H,5-7,12H2
• InChIKey: USKNVYSTBBMMGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(aminomethyl)phenyl]methyl}-1,3-thiazolidine-2,4-dione
• IUPAC Traditional name: 3-{[3-(aminomethyl)phenyl]methyl}-1,3-thiazolidine-2,4-dione
• Synonyms: 3-{[3-(aminomethyl)phenyl]methyl}-1,3-thiazolidine-2,4-dione

Database IDs

• MDL Number: MFCD14705920
• PubChem SID: 180667235
• PubChem CID: 47003470

CALCULATED PROPERTIES

• Acid pKa: 18.072763
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1897948
• LogD (pH = 7.4): -1.2353266
• Log P: 0.79615337
• Molar Refractivity: 63.5223 cm^3
• Polarizability: 24.72251 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.82

Product Information

• Purity: 95%