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56-04-2 molecular structure
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6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

ChemBase ID: 67638
Molecular Formular: C5H6N2OS
Molecular Mass: 142.17894
Monoisotopic Mass: 142.02008382
SMILES and InChIs

SMILES:
[nH]1c(=S)[nH]c(=O)cc1C
Canonical SMILES:
Cc1cc(=O)[nH]c(=S)[nH]1
InChI:
InChI=1S/C5H6N2OS/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)
InChIKey:
HWGBHCRJGXAGEU-UHFFFAOYSA-N

Cite this record

CBID:67638 http://www.chembase.cn/molecule-67638.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
IUPAC Traditional name
methylthiouracil
Synonyms
4-Hydroxy-6-methyl-2-thiopyrimidine
6-Methyl-2-thiouracil
6-methyl-2-thioxo-2,3-dihydropyrimidin-4(1H)-one
6-Methyl-2-thioxo-1,2,3,4-tetrahydropyrimidin-4-one
4-Hydroxy-2-mercapto-6-methylpyrimidine
MZU
4-Hydroxy-2-mercapto 6-methylpyrimidine
6-Methyl-2-thiouracil
4-Hydroxy-2-mercapto-6-methylpyrimidine
6-Methyl-2-thiouracil
Methylthiouracil
4-羟基-2-巯基-6-甲基嘧啶
4-羟基-2-巯基-6-甲基嘧啶
6-甲基-2-硫脲嘧啶
甲基硫脲嘧啶
6-甲基-2-硫脲嘧啶
CAS Number
56-04-2
EC Number
200-252-3
MDL Number
MFCD00006040
Beilstein Number
115648
Merck Index
146128
PubChem SID
162033373
24870192
24885918
24895573
PubChem CID
667493

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.0914755  H Acceptors
H Donor LogD (pH = 5.5) 0.23555286 
LogD (pH = 7.4) 0.15721829  Log P 0.2366513 
Molar Refractivity 39.7793 cm3 Polarizability 14.757935 Å3
Polar Surface Area 41.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
~330 °C (dec.)(lit.) expand Show data source
330(dec.)°C expand Show data source
ca 329°C dec. expand Show data source
Density
1.36 expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
Storage Warning
Carcinogenic/Harmful/Light Sensitive expand Show data source
IRRITANT expand Show data source
RTECS
YR0875000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Toxic Toxic (T) expand Show data source
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
3077 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
III expand Show data source
Australian Hazchem
2X expand Show data source
Risk Statements
22-40 expand Show data source
R:22-45-58 expand Show data source
Safety Statements
36/37 expand Show data source
S:28-36/37/39-45-53-61 expand Show data source
Emergency Response Guidebook(ERG) Number
171 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H301-H351 expand Show data source
H302-H351 expand Show data source
GHS Precautionary statements
P281 expand Show data source
P281-P301+P310-P321-P308+P313-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
Target
Others expand Show data source
Purity
≥98.0% S basis (elemental analysis) expand Show data source
95% expand Show data source
95+% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
VETRANAL™, analytical standard expand Show data source
Salt Data
Free Base expand Show data source
Certificate of Analysis
Download expand Show data source
Quality Level
PREMIUM expand Show data source
Empirical Formula (Hill Notation)
C5H6N2OS expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
Sigma Aldrich - H33800 external link
Packaging
100 g in poly bottle
Sigma Aldrich - 46453 external link
Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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