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

• ChemBase ID: 267469
• Molecular Formular: C12H16N2OS
• Molecular Mass: 236.33324
• Monoisotopic Mass: 236.09833414
• SMILES: C(=O)(N1CCSCC1)c1cc(c(cc1)N)C
• Canonical SMILES: O=C(c1ccc(c(c1)C)N)N1CCSCC1
• InChI: InChI=1S/C12H16N2OS/c1-9-8-10(2-3-11(9)13)12(15)14-4-6-16-7-5-14/h2-3,8H,4-7,13H2,1H3
• InChIKey: RNTJJHCRCMMFNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11172034
• PubChem SID: 164323379
• PubChem CID: 28786518

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3145481
• LogD (pH = 7.4): 1.3168628
• Log P: 1.3168924
• Molar Refractivity: 70.0315 cm^3
• Polarizability: 25.761892 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.239

Product Information

• Purity: 95%