2,6-diamino-4,5,6,7-tetrahydro-1,3-benzothiazol-7-one

• ChemBase ID: 166021
• Molecular Formular: C7H9N3OS
• Molecular Mass: 183.23086
• Monoisotopic Mass: 183.04663292
• SMILES: C1(=O)C(CCc2c1sc(n2)N)N
• Canonical SMILES: Nc1nc2c(s1)C(=O)C(CC2)N
• InChI: InChI=1S/C7H9N3OS/c8-3-1-2-4-6(5(3)11)12-7(9)10-4/h3H,1-2,8H2,(H2,9,10)
• InChIKey: ZUHBDZLSSHKACV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-diamino-4,5,6,7-tetrahydro-1,3-benzothiazol-7-one
• IUPAC Traditional name: 2,6-diamino-5,6-dihydro-4H-1,3-benzothiazol-7-one
• Synonyms: 2-Amino-5,6-dihydro-6-amino-7(4H)-benzothiazolone Dihydrochloride; rac-N-Depropyl-7-oxo-pramipexole Dihydrochloride

Database IDs

• PubChem SID: 162260154
• PubChem CID: 71315515

CALCULATED PROPERTIES

• Acid pKa: 15.510476
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0612464
• LogD (pH = 7.4): -0.4820452
• Log P: -0.17635083
• Molar Refractivity: 46.2188 cm^3
• Polarizability: 17.535425 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D281910

rac-N-Depropyl-7-oxo-pramipexole is a racemic impurity of the dopamine-D2-receptor agonist, Pramipexole (P700750).