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

• ChemBase ID: 229658
• Molecular Formular: C12H16N2S
• Molecular Mass: 220.33384
• Monoisotopic Mass: 220.10341952
• SMILES: C1(=NCCCS1)Nc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)NC1=NCCCS1
• InChI: InChI=1S/C12H16N2S/c1-2-10-4-6-11(7-5-10)14-12-13-8-3-9-15-12/h4-7H,2-3,8-9H2,1H3,(H,13,14)
• InChIKey: OSKCNZZSIHVFTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03150324
• PubChem SID: 164285568
• PubChem CID: 2133441

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2580028
• LogD (pH = 7.4): 3.4631026
• Log P: 3.5638614
• Molar Refractivity: 68.3819 cm^3
• Polarizability: 25.531096 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.63

Product Information

• Purity: 95%