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6-(ethylsulfanyl)-2-N,4-N-bis(propan-2-yl)-1,3,5-triazine-2,4-diamine
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ChemBase ID:
158336
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Molecular Formular:
C11H21N5S
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Molecular Mass:
255.38294
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Monoisotopic Mass:
255.1517667
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SMILES and InChIs
SMILES:
CCSc1nc(nc(n1)NC(C)C)NC(C)C
Canonical SMILES:
CCSc1nc(NC(C)C)nc(n1)NC(C)C
InChI:
InChI=1S/C11H21N5S/c1-6-17-11-15-9(12-7(2)3)14-10(16-11)13-8(4)5/h7-8H,6H2,1-5H3,(H2,12,13,14,15,16)
InChIKey:
NPWMZOGDXOFZIN-UHFFFAOYSA-N
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Cite this record
CBID:158336 http://www.chembase.cn/molecule-158336.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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6-(ethylsulfanyl)-2-N,4-N-bis(propan-2-yl)-1,3,5-triazine-2,4-diamine
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IUPAC Traditional name
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Synonyms
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CAS Number
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EC Number
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MDL Number
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Beilstein 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
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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14.45824
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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2.8762817
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LogD (pH = 7.4)
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3.2576706
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Log P
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3.2656593
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Molar Refractivity
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78.6387 cm3
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Polarizability
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27.738543 Å3
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Polar Surface Area
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62.73 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
Sigma Aldrich
Sigma Aldrich -
45459
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Legal Information PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH |
PATENTS
PATENTS
PubChem Patent
Google Patent