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

• ChemBase ID: 267082
• Molecular Formular: C12H17N3OS
• Molecular Mass: 251.34788
• Monoisotopic Mass: 251.10923318
• SMILES: c1(N2CCSCC2)c(cc(C(=O)NC)cc1)N
• Canonical SMILES: CNC(=O)c1ccc(c(c1)N)N1CCSCC1
• InChI: InChI=1S/C12H17N3OS/c1-14-12(16)9-2-3-11(10(13)8-9)15-4-6-17-7-5-15/h2-3,8H,4-7,13H2,1H3,(H,14,16)
• InChIKey: LTLACCZKCRFZKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16040130
• PubChem SID: 164322992
• PubChem CID: 47002927

CALCULATED PROPERTIES

• Acid pKa: 15.74971
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6866317
• LogD (pH = 7.4): 0.68782365
• Log P: 0.68783885
• Molar Refractivity: 74.5222 cm^3
• Polarizability: 26.982533 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.302

Product Information

• Purity: 95%