3-amino-4-(thiomorpholin-4-yl)benzamide

• ChemBase ID: 267083
• Molecular Formular: C11H15N3OS
• Molecular Mass: 237.3213
• Monoisotopic Mass: 237.09358312
• SMILES: c1(N2CCSCC2)c(cc(C(=O)N)cc1)N
• Canonical SMILES: Nc1cc(ccc1N1CCSCC1)C(=O)N
• InChI: InChI=1S/C11H15N3OS/c12-9-7-8(11(13)15)1-2-10(9)14-3-5-16-6-4-14/h1-2,7H,3-6,12H2,(H2,13,15)
• InChIKey: NYLDEMYFMWKMCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-(thiomorpholin-4-yl)benzamide
• IUPAC Traditional name: 3-amino-4-(thiomorpholin-4-yl)benzamide
• Synonyms: 3-amino-4-(thiomorpholin-4-yl)benzamide

Database IDs

• MDL Number: MFCD12172838
• PubChem SID: 164322993
• PubChem CID: 43448310

CALCULATED PROPERTIES

• Acid pKa: 15.387882
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4629746
• LogD (pH = 7.4): 0.4641478
• Log P: 0.46416277
• Molar Refractivity: 69.6255 cm^3
• Polarizability: 25.144268 Å^3
• Polar Surface Area: 72.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198°C
• Hydrophobicity(logP): 0.096

Product Information

• Purity: 95%