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615-76-9 molecular structure
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6-methyl-3-sulfanylidene-2,3,4,5-tetrahydro-1,2,4-triazin-5-one

ChemBase ID: 81237
Molecular Formular: C4H5N3OS
Molecular Mass: 143.167
Monoisotopic Mass: 143.0153328
SMILES and InChIs

SMILES:
[nH]1c(=O)c(n[nH]c1=S)C
Canonical SMILES:
Cc1n[nH]c(=S)[nH]c1=O
InChI:
InChI=1S/C4H5N3OS/c1-2-3(8)5-4(9)7-6-2/h1H3,(H2,5,7,8,9)
InChIKey:
NKOPQOSBROLOFP-UHFFFAOYSA-N

Cite this record

CBID:81237 http://www.chembase.cn/molecule-81237.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-methyl-3-sulfanylidene-2,3,4,5-tetrahydro-1,2,4-triazin-5-one
IUPAC Traditional name
2-thio-6-azathymine
Synonyms
6-AZATHIOTHYMINE
6-Aza-2-thiothymine
6-Methyl-3-thioxo-2,3,4,5-tetrahydro-1,2,4-triazin-5-one
6-Methyl-3-thioxo-3,4-dihydro-2H-[1,2,4]triazin-5-one
2-Thio-6-azathymine
3,4-Dihydro-6-methyl-3-thioxo-1,2,4-triazin-5(2H)-one
6-AZA-2-THIOTHYMINE
2-硫代-6-氮胸腺嘧啶
3,4-二氢-6-甲基-3-巯基-1,2,4-三嗪-5(2H)-酮
6-氮杂-2-硫代胸腺嘧啶
CAS Number
615-76-9
EC Number
210-445-4
MDL Number
MFCD00006458
Beilstein Number
4861
PubChem SID
162068356
24887968
24856651
PubChem CID
1263666

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.307235  H Acceptors
H Donor LogD (pH = 5.5) 0.018770382 
LogD (pH = 7.4) -0.30233443  Log P 0.025197502 
Molar Refractivity 36.5025 cm3 Polarizability 13.916326 Å3
Polar Surface Area 53.49 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
218-221 °C(lit.) expand Show data source
218-221°C expand Show data source
Partition Coefficient
1.263 expand Show data source
Storage Condition
0°C expand Show data source
RTECS
XZ2853000 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
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥99.0% (HPLC) expand Show data source
95+% expand Show data source
98% expand Show data source
99% expand Show data source
Grade
matrix substance for MALDI-MS expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Cation Traces
Ba: ≤5 mg/kg expand Show data source
Ca: ≤5 mg/kg expand Show data source
Cd: ≤5 mg/kg expand Show data source
Co: ≤5 mg/kg expand Show data source
Cr: ≤5 mg/kg expand Show data source
Cu: ≤5 mg/kg expand Show data source
K: ≤5 mg/kg expand Show data source
Mg: ≤5 mg/kg expand Show data source
Mn: ≤5 mg/kg expand Show data source
Na: ≤300 mg/kg expand Show data source
Ni: ≤5 mg/kg expand Show data source
Pb: ≤5 mg/kg expand Show data source
Zn: ≤5 mg/kg expand Show data source
Analyte suitability
glycans expand Show data source
non-covalent complexes expand Show data source
oligonucleotides expand Show data source
peptides expand Show data source
proteins expand Show data source
abs.
extinction/337 nm >1800 expand Show data source
Empirical Formula (Hill Notation)
C4H5N3OS expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05202057 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 275514 external link
Packaging
5 g in glass bottle
Sigma Aldrich - 82393 external link
Application
Used in MALDI analysis of acidic glycans in negative ion mode.1
Protocols & Applications
Methods of glycosylated protein analysis by Mass Spectrometry

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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