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(6S)-2-N,6-N-dipropyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
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ChemBase ID:
177043
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Molecular Formular:
C13H23N3S
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Molecular Mass:
253.40682
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Monoisotopic Mass:
253.16126875
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SMILES and InChIs
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
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Cite this record
CBID:177043 http://www.chembase.cn/molecule-177043.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(6S)-2-N,6-N-dipropyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
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IUPAC Traditional name
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(6S)-2-N,6-N-dipropyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
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Synonyms
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(S)-4,5,6,7-Tetrahydro-N2-propyl-N6-propyl-2,6-benzothiazolediamine
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2-N-Propyl Pramipexole
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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16.906681
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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-0.2893753
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LogD (pH = 7.4)
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0.20875047
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Log P
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2.945317
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Molar Refractivity
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74.5332 cm3
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Polarizability
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28.279976 Å3
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Polar Surface Area
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36.95 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent