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5-({[2-(pyridin-3-yl)piperidin-1-yl]amino}methylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
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ChemBase ID:
200402
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Molecular Formular:
C15H17N5O2S
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Molecular Mass:
331.39278
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Monoisotopic Mass:
331.11029581
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SMILES and InChIs
SMILES:
C1(=CNN2C(c3cnccc3)CCCC2)C(=O)NC(=S)NC1=O
Canonical SMILES:
S=C1NC(=O)C(=CNN2CCCCC2c2cccnc2)C(=O)N1
InChI:
InChI=1S/C15H17N5O2S/c21-13-11(14(22)19-15(23)18-13)9-17-20-7-2-1-5-12(20)10-4-3-6-16-8-10/h3-4,6,8-9,12,17H,1-2,5,7H2,(H2,18,19,21,22,23)
InChIKey:
MPNFDVMQSWTRSX-UHFFFAOYSA-N
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Cite this record
CBID:200402 http://www.chembase.cn/molecule-200402.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-({[2-(pyridin-3-yl)piperidin-1-yl]amino}methylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
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IUPAC Traditional name
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5-({[2-(pyridin-3-yl)piperidin-1-yl]amino}methylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
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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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7.405923
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H Acceptors
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5
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H Donor
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3
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LogD (pH = 5.5)
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0.23497032
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LogD (pH = 7.4)
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-0.052765023
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Log P
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0.2405894
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Molar Refractivity
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99.8329 cm3
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Polarizability
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34.57639 Å3
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Polar Surface Area
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86.36 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent