(6S)-6-N-(1-{[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]amino}-2-methylpentan-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine

• ChemBase ID: 176856
• Molecular Formular: C20H32N6S2
• Molecular Mass: 420.63828
• Monoisotopic Mass: 420.21298705
• SMILES: C1c2nc(sc2C[C@H](C1)NCC(C(N[C@H]1CCc2nc(sc2C1)N)CC)C)N
• Canonical SMILES: CCC(C(CN[C@H]1CCc2c(C1)sc(n2)N)C)N[C@H]1CCc2c(C1)sc(n2)N
• InChI: InChI=1S/C20H32N6S2/c1-3-14(24-13-5-7-16-18(9-13)28-20(22)26-16)11(2)10-23-12-4-6-15-17(8-12)27-19(21)25-15/h11-14,23-24H,3-10H2,1-2H3,(H2,21,25)(H2,22,26)/t11?,12-,13-,14?/m0/s1
• InChIKey: FDILCXYULUBXSL-QPPOZKHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6S)-6-N-(1-{[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]amino}-2-methylpentan-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
• IUPAC Traditional name: (6S)-6-N-(1-{[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]amino}-2-methylpentan-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
• Synonyms: (6S)-6-N-[3-[(6S)-2-Amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-1-ethyl-2-methylpropyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine; (R/S)-Pramipexole C-C Dimer Impurity (mixture of diastereomers)

Database IDs

• PubChem SID: 164232766
• PubChem CID: 71751734

CALCULATED PROPERTIES

• Acid pKa: 17.359976
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -3.2101457
• LogD (pH = 7.4): -1.3153266
• Log P: 3.0767603
• Molar Refractivity: 117.2448 cm^3
• Polarizability: 44.79979 Å^3
• Polar Surface Area: 101.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P700765

Pramipexole (P700750) impurity.