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

• ChemBase ID: 229951
• Molecular Formular: C14H20N2S
• Molecular Mass: 248.387
• Monoisotopic Mass: 248.13471965
• SMILES: C1(=NCCCS1)Nc1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)NC1=NCCCS1
• InChI: InChI=1S/C14H20N2S/c1-2-3-5-12-6-8-13(9-7-12)16-14-15-10-4-11-17-14/h6-9H,2-5,10-11H2,1H3,(H,15,16)
• InChIKey: PXOMUSMGYFLSLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03152814
• PubChem SID: 164285861
• PubChem CID: 3775826

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1542976
• LogD (pH = 7.4): 4.3539095
• Log P: 4.4529986
• Molar Refractivity: 77.5839 cm^3
• Polarizability: 29.22168 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72°C
• Hydrophobicity(logP): 2.688

Product Information

• Purity: 95%