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1347815-39-7 molecular structure
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5-aminopyridine-2-carbothioamide

ChemBase ID: 292545
Molecular Formular: C6H7N3S
Molecular Mass: 153.20488
Monoisotopic Mass: 153.03606824
SMILES and InChIs

SMILES:
S=C(c1ncc(N)cc1)N
Canonical SMILES:
Nc1ccc(nc1)C(=S)N
InChI:
InChI=1S/C6H7N3S/c7-4-1-2-5(6(8)10)9-3-4/h1-3H,7H2,(H2,8,10)
InChIKey:
DEIFFQUHWALUAJ-UHFFFAOYSA-N

Cite this record

CBID:292545 http://www.chembase.cn/molecule-292545.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-aminopyridine-2-carbothioamide
IUPAC Traditional name
5-aminopyridine-2-carbothioamide
Synonyms
5-Aminopyridine-2-carbothioamide
5-Aminopyridine-2-thiocarboxamide
5-氨基吡啶-2-硫代甲酰胺
CAS Number
1347815-39-7
MDL Number
MFCD20265328
PubChem SID
180678076
PubChem CID
70701031

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 70701031 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.728608  H Acceptors
H Donor LogD (pH = 5.5) 0.049558952 
LogD (pH = 7.4) 0.052964002  Log P 0.05300764 
Molar Refractivity 45.2988 cm3 Polarizability 16.780283 Å3
Polar Surface Area 64.93 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501 expand Show data source
Purity
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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