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

• ChemBase ID: 229815
• Molecular Formular: C12H16N2OS
• Molecular Mass: 236.33324
• Monoisotopic Mass: 236.09833414
• SMILES: C1(=NCCCS1)Nc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)NC1=NCCCS1
• InChI: InChI=1S/C12H16N2OS/c1-2-15-11-6-4-10(5-7-11)14-12-13-8-3-9-16-12/h4-7H,2-3,8-9H2,1H3,(H,13,14)
• InChIKey: GUTMGLXKZQVYEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 100253-53-0
• MDL Number: MFCD03152758
• PubChem SID: 164285725
• PubChem CID: 2345498

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4179112
• LogD (pH = 7.4): 2.6833963
• Log P: 2.805008
• Molar Refractivity: 69.9515 cm^3
• Polarizability: 26.271894 Å^3
• Polar Surface Area: 33.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.05

Product Information

• Purity: 95%