5-(2-aminoethyl)-1-(6,8-difluoro-3,4-dihydro-2H-1-benzopyran-3-yl)-2,3-dihydro-1H-imidazole-2-thione

• ChemBase ID: 798370
• Molecular Formular: C14H15F2N3OS
• Molecular Mass: 311.3502064
• Monoisotopic Mass: 311.09038956
• SMILES: n1(c(=S)[nH]cc1CCN)C1COc2c(cc(cc2C1)F)F
• Canonical SMILES: NCCc1c[nH]c(=S)n1C1COc2c(C1)cc(cc2F)F
• InChI: InChI=1S/C14H15F2N3OS/c15-9-3-8-4-11(7-20-13(8)12(16)5-9)19-10(1-2-17)6-18-14(19)21/h3,5-6,11H,1-2,4,7,17H2,(H,18,21)
• InChIKey: CWWWTTYMUOYSQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-aminoethyl)-1-(6,8-difluoro-3,4-dihydro-2H-1-benzopyran-3-yl)-2,3-dihydro-1H-imidazole-2-thione
• IUPAC Traditional name: 5-(2-aminoethyl)-1-(6,8-difluoro-3,4-dihydro-2H-1-benzopyran-3-yl)-3H-imidazole-2-thione
• Synonyms: (r)-5-(2-aminoethyl)-1-(6,8-difluorochroman-3-yl)-1,3-dihydroimidazole-2-thione

Database IDs

• CAS Number: 760173-05-5

CALCULATED PROPERTIES

• Acid pKa: 10.345622
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0155561
• LogD (pH = 7.4): 0.31341577
• Log P: 1.6925803
• Molar Refractivity: 81.0827 cm^3
• Polarizability: 30.63441 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%