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MFCD00181595 molecular structure
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2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetohydrazide

ChemBase ID: 72317
Molecular Formular: C8H12N4OS
Molecular Mass: 212.27208
Monoisotopic Mass: 212.07318202
SMILES and InChIs

SMILES:
c1c(nc(nc1C)SCC(=O)NN)C
Canonical SMILES:
NNC(=O)CSc1nc(C)cc(n1)C
InChI:
InChI=1S/C8H12N4OS/c1-5-3-6(2)11-8(10-5)14-4-7(13)12-9/h3H,4,9H2,1-2H3,(H,12,13)
InChIKey:
RLCZMVPGNOZVLO-UHFFFAOYSA-N

Cite this record

CBID:72317 http://www.chembase.cn/molecule-72317.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetohydrazide
IUPAC Traditional name
2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetohydrazide
Synonyms
2-[(4,6-Dimethylpyrimidin-2-yl)thio]acetohydrazide
(4,6-Dimethyl-pyrimidin-2-ylsulfanyl)-acetic acid hydrazide
MDL Number
MFCD00181595
PubChem SID
162037355
PubChem CID
668161

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 668161 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.898132  H Acceptors
H Donor LogD (pH = 5.5) -0.32346857 
LogD (pH = 7.4) -0.3173808  Log P -0.31728995 
Molar Refractivity 57.1487 cm3 Polarizability 21.491282 Å3
Polar Surface Area 80.9 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
119 - 121°C expand Show data source
Hydrophobicity(logP)
-0.169 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download 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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