Taxonomic Classification

Taxonomy Tree

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 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 - 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
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

3D Structure

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

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Lot Number	Certificate Type	Date	Item
D1903074	Certificate of Analysis	Feb 21, 2022	T171104

Chemical and Physical Properties

Molecular Weight	159.170 g/mol
XLogP3	-0.400
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	159.01 Da
Monoisotopic Mass	159.01 Da
Topological Polar Surface Area	93.500 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	215.000
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

Solution Calculators

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Reviews

Pubchem Sid	504762360
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/504762360
Canonical Smiles	CN1C(=S)NC(=O)C(=O)N1
IUPAC Name	2-methyl-3-sulfanylidene-1,2,4-triazinane-5,6-dione
InChIKey	UMWWHOXOVPIGFD-UHFFFAOYSA-N
INCHI	1S/C4H5N3O2S/c1-7-4(10)5-2(8)3(9)6-7/h1H3,(H,6,9)(H,5,8,10)
Isomeric SMILES	CN1C(=S)NC(=O)C(=O)N1
WGK Germany	3
PubChem CID	3034640
Molecular Weight	159.17

Tetrahydro-2-methyl-3-thioxo-1,2,4-triazine-5,6-dione - ≥97% , CAS No.58909-39-0

Specifications