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16462-26-3 molecular structure
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4-amino-2-sulfanylpyrimidine-5-carbonitrile

ChemBase ID: 251268
Molecular Formular: C5H4N4S
Molecular Mass: 152.17706
Monoisotopic Mass: 152.01566715
SMILES and InChIs

SMILES:
n1c(c(C#N)cnc1S)N
Canonical SMILES:
N#Cc1cnc(nc1N)S
InChI:
InChI=1S/C5H4N4S/c6-1-3-2-8-5(10)9-4(3)7/h2H,(H3,7,8,9,10)
InChIKey:
WCGUHTXQXJRNRJ-UHFFFAOYSA-N

Cite this record

CBID:251268 http://www.chembase.cn/molecule-251268.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-2-sulfanylpyrimidine-5-carbonitrile
IUPAC Traditional name
4-amino-2-sulfanylpyrimidine-5-carbonitrile
Synonyms
4-amino-2-mercaptopyrimidine-5-carbonitrile
CAS Number
16462-26-3
MDL Number
MFCD00085719
PubChem SID
164307178
PubChem CID
2822202

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-18844 external link Add to cart Please log in.
Data Source Data ID
PubChem 2822202 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.46404  H Acceptors
H Donor LogD (pH = 5.5) 0.44290254 
LogD (pH = 7.4) 0.40881285  Log P 0.44335642 
Molar Refractivity 41.4136 cm3 Polarizability 14.618421 Å3
Polar Surface Area 75.59 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-2.253 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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