N-pentyl-5-phenyl-4,5-dihydro-1,3-thiazol-2-amine

• ChemBase ID: 283117
• Molecular Formular: C14H20N2S
• Molecular Mass: 248.387
• Monoisotopic Mass: 248.13471965
• SMILES: C1(=NCC(S1)c1ccccc1)NCCCCC
• Canonical SMILES: CCCCCNC1=NCC(S1)c1ccccc1
• InChI: InChI=1S/C14H20N2S/c1-2-3-7-10-15-14-16-11-13(17-14)12-8-5-4-6-9-12/h4-6,8-9,13H,2-3,7,10-11H2,1H3,(H,15,16)
• InChIKey: ZDGAJSJAPAAADE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-pentyl-5-phenyl-4,5-dihydro-1,3-thiazol-2-amine
• IUPAC Traditional name: N-pentyl-5-phenyl-4,5-dihydro-1,3-thiazol-2-amine
• Synonyms: N-pentyl-5-phenyl-4,5-dihydro-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD12411117
• PubChem SID: 180668648
• PubChem CID: 43439785

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6362478
• LogD (pH = 7.4): 2.5339847
• Log P: 4.0104194
• Molar Refractivity: 75.1995 cm^3
• Polarizability: 29.301025 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C
• Hydrophobicity(logP): 3.391

Product Information

• Purity: 95%