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28456-54-4 molecular structure
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5,6-dimethyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

ChemBase ID: 10777
Molecular Formular: C6H8N2OS
Molecular Mass: 156.20552
Monoisotopic Mass: 156.03573389
SMILES and InChIs

SMILES:
[nH]1c(=S)[nH]c(=O)c(c1C)C
Canonical SMILES:
Cc1[nH]c(=S)[nH]c(=O)c1C
InChI:
InChI=1S/C6H8N2OS/c1-3-4(2)7-6(10)8-5(3)9/h1-2H3,(H2,7,8,9,10)
InChIKey:
MEAKRQUSGACTFV-UHFFFAOYSA-N

Cite this record

CBID:10777 http://www.chembase.cn/molecule-10777.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5,6-dimethyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
IUPAC Traditional name
5,6-dimethyl-2-sulfanylidene-1,3-dihydropyrimidin-4-one
Synonyms
5,6-Dimethyl-2-thiouracil
5,6-Dimethyl-2-thiouracil
5,6-二甲基-2-硫脲嘧啶
CAS Number
28456-54-4
MDL Number
MFCD00278872
PubChem SID
160974084
24880741
PubChem CID
2736249

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2736249 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.045317  H Acceptors
H Donor LogD (pH = 5.5) 0.6309803 
LogD (pH = 7.4) 0.54472435  Log P 0.6322018 
Molar Refractivity 44.1364 cm3 Polarizability 16.596687 Å3
Polar Surface Area 41.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
284-288 °C(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
RTECS
YQ9887000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
99% expand Show data source
Empirical Formula (Hill Notation)
C6H8N2OS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 574554 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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