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

• ChemBase ID: 229828
• Molecular Formular: C12H16N2S
• Molecular Mass: 220.33384
• Monoisotopic Mass: 220.10341952
• SMILES: C1(=NCCCS1)NCCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CCNC1=NCCCS1
• InChI: InChI=1S/C12H16N2S/c1-2-5-11(6-3-1)7-9-14-12-13-8-4-10-15-12/h1-3,5-6H,4,7-10H2,(H,13,14)
• InChIKey: YCRNQRBHURSBNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03483855
• PubChem SID: 164285738
• PubChem CID: 2363238

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.31439757
• LogD (pH = 7.4): 0.9195438
• Log P: 2.712537
• Molar Refractivity: 66.5489 cm^3
• Polarizability: 25.531807 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.709

Product Information

• Purity: 95%