N-(2-methoxy-5-methylphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine

• ChemBase ID: 229656
• Molecular Formular: C12H16N2OS
• Molecular Mass: 236.33324
• Monoisotopic Mass: 236.09833414
• SMILES: C1(=NCCCS1)Nc1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1NC1=NCCCS1)C
• InChI: InChI=1S/C12H16N2OS/c1-9-4-5-11(15-2)10(8-9)14-12-13-6-3-7-16-12/h4-5,8H,3,6-7H2,1-2H3,(H,13,14)
• InChIKey: LQSRHZWIYCSFAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxy-5-methylphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine
• IUPAC Traditional name: N-(2-methoxy-5-methylphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine
• Synonyms: (5,6-Dihydro-4H-[1,3]thiazin-2-yl)-(2-methoxy-5-methyl-phenyl)-amine

Database IDs

• CAS Number: 91557-27-6
• MDL Number: MFCD03150733
• PubChem SID: 164285566
• PubChem CID: 2342120

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.536726
• LogD (pH = 7.4): 2.952582
• Log P: 2.9616213
• Molar Refractivity: 70.2441 cm^3
• Polarizability: 26.196238 Å^3
• Polar Surface Area: 33.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.68

Product Information

• Purity: 95%