(6S)-2-N,6-N-bis[(1,1-2H2)propyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine

• ChemBase ID: 177044
• Molecular Formular: C13H23N3S
• Molecular Mass: 253.40682
• Monoisotopic Mass: 253.16126875
• SMILES: C1[C@H](CCc2c1sc(n2)NCCC)NCCC
• Canonical SMILES: CCCN[C@H]1CCc2c(C1)sc(n2)NCCC
• InChI: InChI=1S/C13H23N3S/c1-3-7-14-10-5-6-11-12(9-10)17-13(16-11)15-8-4-2/h10,14H,3-9H2,1-2H3,(H,15,16)/t10-/m0/s1
• InChIKey: NSHVRDSQVRQBFT-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6S)-2-N,6-N-bis[(1,1-^2H₂)propyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
• IUPAC Traditional name: (6S)-2-N,6-N-bis[(1,1-^2H₂)propyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
• Synonyms: (S)-4,5,6,7-Tetrahydro-N2-propyl-N6-propyl-2,6-benzothiazolediamine-d4; 2-N-Propyl Pramipexole-d4

Database IDs

• PubChem SID: 164232954
• PubChem CID: 71751847

CALCULATED PROPERTIES

• Acid pKa: 16.906681
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.2893753
• LogD (pH = 7.4): 0.20875047
• Log P: 2.945317
• Molar Refractivity: 74.5332 cm^3
• Polarizability: 28.279844 Å^3
• Polar Surface Area: 36.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - P836002

Labelled Pramipexole derivative.