N-[2-(propan-2-yl)phenyl]-5,6-dihydro-4H-1,3-thiazin-2-amine

• ChemBase ID: 229643
• Molecular Formular: C13H18N2S
• Molecular Mass: 234.36042
• Monoisotopic Mass: 234.11906959
• SMILES: C1(=NCCCS1)Nc1c(C(C)C)cccc1
• Canonical SMILES: CC(c1ccccc1NC1=NCCCS1)C
• InChI: InChI=1S/C13H18N2S/c1-10(2)11-6-3-4-7-12(11)15-13-14-8-5-9-16-13/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,14,15)
• InChIKey: ACBUMAWXOCNMGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02725627
• PubChem SID: 164285553
• PubChem CID: 2384539

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6597698
• LogD (pH = 7.4): 3.7740195
• Log P: 3.8508804
• Molar Refractivity: 72.9305 cm^3
• Polarizability: 27.37655 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.489

Product Information

• Purity: 95%