6-Aza-2-thiothymine - ≥98% , CAS No.615-76-9

CAS: 615-76-9 Cat. No.: A332711 Molecular Weight: 143.17 Beilstein Registry Number: 4861 EC Number: 210-445-4

GRADE & PURITY ≥98%

Synonyms

6-Aza-2-thiothymine | F1285-1861 | 6-Azathiothymine | 6-Aza-2-thiothymine, 99% | 6-methyl-3-sulfanyl-1,2,4-triazin-5(4H)-one | 6-Methyl-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-one # | 3-MERCAPTO-5-HYDROXY-6-METHYL-1,2,4-TRIAZINE | 3-mercapto-6-methyl-1,2

Storage

Room temperature

Shipped In

Normal

Overview

Application：

6-Aza-2-thiothymine is used in MALDI analysis of acidic glycans in negative ion mode. It is also called as pharmaceutical intermediates.

Specifications

Synonyms

6-Aza-2-thiothymine | F1285-1861 | 6-Azathiothymine | 6-Aza-2-thiothymine, 99% | 6-methyl-3-sulfanyl-1, 2, 4-triazin-5(4H)-one | 6-Methyl-3-thioxo-3, 4-dihydro-1, 2, 4-triazin-5(2H)-one # | 3-MERCAPTO-5-HYDROXY-6-METHYL-1, 2, 4-TRIAZINE | 3-mercapto-6-methyl-1, 2

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488191761
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488191761
• Canonical Smiles: CC1=NNC(=S)NC1=O
• IUPAC Name: 6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
• InChIKey: NKOPQOSBROLOFP-UHFFFAOYSA-N
• INCHI: 1S/C4H5N3OS/c1-2-3(8)5-4(9)7-6-2/h1H3,(H2,5,7,8,9)
• Isomeric SMILES: CC1=NNC(=S)NC1=O
• WGK Germany: 3
• RTECS: XZ2853000
• Molecular Weight: 143.17
• Beilstein: 4861
• Reaxy-Rn: 4861
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4861&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Triazines
      • Subclass Triazinethiones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Triazines
• Subclass: Triazinethiones
• Intermediate Tree Nodes: Not available
• Direct Parent: Triazinethiones
• Alternative Parents: 1,2,4-triazines Heteroaromatic compounds Lactams Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Triazinethione - 1,2,4-triazine - Heteroaromatic compound - Lactam - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as triazinethiones. These are compounds containing a triazine ring which bears a thioketone group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water (partly), and formic acid (5 %).
• Refractive Index: n20D1.75 (Predicted)
• Boil Point(°C): 417.63° C (Predicted)
• Melt Point(°C): 218-221° C (lit.)
• Molecular Weight: 143.170 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 143.015 Da
• Monoisotopic Mass: 143.015 Da
• Topological Polar Surface Area: 85.600 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 198.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Dan Zhao, Lu Gao, Xiaoyu Huang, Gang Chen, Beibei Gao, Jing Wang, Min Gu, Fu Wang.  (2023)  Complementary imaging of nanoclusters interacting with mitochondria via stimulated emission depletion and scanning transmission electron microscopy.  JOURNAL OF HAZARDOUS MATERIALS,      [PMID:38185082] [10.1016/j.jhazmat.2023.133371]

2. Pengfei Ma, Hualin Guo, Ke Li, Yin Zhang, Huiqing Guo, Zhouping Wang.  (2023)  Simultaneous detection of patulin and ochratoxin A based on enhanced dual-color AuNCs modified aptamers in apple juice.  TALANTA,      [PMID:37494770] [10.1016/j.talanta.2023.124949]

3. Yao Qingda, Zhang Guiyun, Fang Qiaoling, Ju Huan, Ni Jiancong, Yang Weiqiang.  (2025)  Electrophoretically encapsulated gold nanoclusters within a silica isoporous membrane for achieving aggregation-induced electrochemiluminescence and cyanide detection.  MICROCHIMICA ACTA,  192  (12): (1-10).  [PMID:41201560] [10.1007/s00604-025-07668-y]

4. Zhongnan Huang, Qinhui Lin, Yaling Chen, Yuxing Lei, Zhenglian Li, Yunzhong Xu, Wei Chen, Huaping Peng.  (2025)  Rational Design of Nonmetal Material Self-Mediated Electron Transfer-Based Electrochemiluminescence Sensing Platform and Its Application.  ANALYTICAL CHEMISTRY,      [PMID:41233168] [10.1021/acs.analchem.5c05612]