2-methyl-3-(thiomorpholine-4-carbonyl)aniline

• ChemBase ID: 266697
• Molecular Formular: C12H16N2OS
• Molecular Mass: 236.33324
• Monoisotopic Mass: 236.09833414
• SMILES: C(=O)(c1c(c(N)ccc1)C)N1CCSCC1
• Canonical SMILES: O=C(c1cccc(c1C)N)N1CCSCC1
• InChI: InChI=1S/C12H16N2OS/c1-9-10(3-2-4-11(9)13)12(15)14-5-7-16-8-6-14/h2-4H,5-8,13H2,1H3
• InChIKey: XCEIUIICMVGVFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-(thiomorpholine-4-carbonyl)aniline
• IUPAC Traditional name: 2-methyl-3-(thiomorpholine-4-carbonyl)aniline
• Synonyms: 2-methyl-3-[(thiomorpholin-4-yl)carbonyl]aniline

Database IDs

• MDL Number: MFCD11172031
• PubChem SID: 164322607
• PubChem CID: 28786513

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3145285
• LogD (pH = 7.4): 1.3168626
• Log P: 1.3168924
• Molar Refractivity: 70.0315 cm^3
• Polarizability: 25.763548 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 1.239

Product Information

• Purity: 95%