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71555-25-4 molecular structure
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N-[(E)-[1-(pyridin-2-yl)ethylidene]amino]azetidine-1-carbothioamide

ChemBase ID: 313043
Molecular Formular: C11H14N4S
Molecular Mass: 234.32066
Monoisotopic Mass: 234.09391747
SMILES and InChIs

SMILES:
c1cccc(n1)/C(=N/NC(=S)N1CCC1)/C
Canonical SMILES:
S=C(N1CCC1)N/N=C(/c1ccccn1)\C
InChI:
InChI=1S/C11H14N4S/c1-9(10-5-2-3-6-12-10)13-14-11(16)15-7-4-8-15/h2-3,5-6H,4,7-8H2,1H3,(H,14,16)/b13-9+
InChIKey:
XDHBUMNIQRLHGO-UKTHLTGXSA-N

Cite this record

CBID:313043 http://www.chembase.cn/molecule-313043.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(E)-[1-(pyridin-2-yl)ethylidene]amino]azetidine-1-carbothioamide
IUPAC Traditional name
N-[(E)-[1-(pyridin-2-yl)ethylidene]amino]azetidine-1-carbothioamide
Synonyms
NSC319726
CAS Number
71555-25-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Selleck Chemicals S7149 external link Add to cart
Data Source Data ID Price
Selleck Chemicals
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.789934  H Acceptors
H Donor LogD (pH = 5.5) 1.0133921 
LogD (pH = 7.4) 1.014366  Log P 1.0143944 
Molar Refractivity 68.2123 cm3 Polarizability 26.18437 Å3
Polar Surface Area 40.52 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Target
p53 expand Show data source
Salt Data
Free Base expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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