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

• ChemBase ID: 247621
• Molecular Formular: C14H18N2S
• Molecular Mass: 246.37112
• Monoisotopic Mass: 246.11906959
• SMILES: n1c(scc1c1ccccc1)NCCCCC
• Canonical SMILES: CCCCCNc1scc(n1)c1ccccc1
• InChI: InChI=1S/C14H18N2S/c1-2-3-7-10-15-14-16-13(11-17-14)12-8-5-4-6-9-12/h4-6,8-9,11H,2-3,7,10H2,1H3,(H,15,16)
• InChIKey: WAYVWYUXTGEBNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655448
• PubChem SID: 164303531
• PubChem CID: 2560470

CALCULATED PROPERTIES

• Acid pKa: 16.006184
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.5894036
• LogD (pH = 7.4): 4.590595
• Log P: 4.59061
• Molar Refractivity: 74.1723 cm^3
• Polarizability: 29.423935 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.247

Product Information

• Purity: 95%