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3-(6-cyanopyridin-3-yl)-1-methyl-1-(thian-4-yl)urea

ChemBase ID: 321472
Molecular Formular: C13H16N4OS
Molecular Mass: 276.35734
Monoisotopic Mass: 276.10448215
SMILES and InChIs

SMILES:
C(=O)(N(C1CCSCC1)C)Nc1cnc(C#N)cc1
Canonical SMILES:
N#Cc1ccc(cn1)NC(=O)N(C1CCSCC1)C
InChI:
InChI=1S/C13H16N4OS/c1-17(12-4-6-19-7-5-12)13(18)16-11-3-2-10(8-14)15-9-11/h2-3,9,12H,4-7H2,1H3,(H,16,18)
InChIKey:
FKLOLDVILNZVAR-UHFFFAOYSA-N

Cite this record

CBID:321472 http://www.chembase.cn/molecule-321472.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(6-cyanopyridin-3-yl)-1-methyl-1-(thian-4-yl)urea
IUPAC Traditional name
3-(6-cyanopyridin-3-yl)-1-methyl-1-(thian-4-yl)urea
Synonyms
N'-(6-cyanopyridin-3-yl)-N-methyl-N-(tetrahydro-2H-thiopyran-4-yl)urea

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11156396 external link Add to cart
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 12.019635  H Acceptors
H Donor LogD (pH = 5.5) 1.2016953 
LogD (pH = 7.4) 1.2016872  Log P 1.2016971 
Molar Refractivity 77.0369 cm3 Polarizability 28.836311 Å3
Polar Surface Area 69.02 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.38  LOG S -2.66 
Polar Surface Area 69.02 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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