Tetrahydro-6,6-dimethyl-3-thioxo-1,2,4-triazin-5(2H)-one

Base Information

• Chemical Name: Tetrahydro-6,6-dimethyl-3-thioxo-1,2,4-triazin-5(2H)-one
• CAS No.: 16992-40-8
• Molecular Formula: C5H9 N3 O S
• Molecular Weight: 159.212
• Hs Code.: 2933699090
• European Community (EC) Number: 241-072-5
• NSC Number: 634156,258007
• UNII: G37J6UYH6U
• DSSTox Substance ID: DTXSID60168771
• Nikkaji Number: J318.320C
• Mol file: 16992-40-8.mol

Synonyms:16992-40-8;6,6-dimethyl-3-sulfanylidene-1,2,4-triazinan-5-one;Tetrahydro-6,6-dimethyl-3-thioxo-1,2,4-triazin-5(2H)-one;3-mercapto-6,6-dimethyl-1,6-dihydro-1,2,4-triazin-5(4H)-one;6,6-Dimethyl-3-thioxo-1,2,4-triazinan-5-one;EINECS 241-072-5;NSC634156;NSC-258007;NSC-634156;1,2,4-Triazin-5(2H)-one, tetrahydro-6,6-dimethyl-3-thioxo-;6,6-dimethyl-3-sulfanyl-1,4,5,6-tetrahydro-1,2,4-triazin-5-one;NSC258007;G37J6UYH6U;SCHEMBL14265308;DTXSID60168771;HMS1755N21;MFCD00522533;AKOS002664170;AKOS024303785;NSC 258007;LS-06696;CS-0307881;EN300-09682;5,5-Dimethyl-5,6-dihydro-2-thio-6-azauracil;6,6-Dimethyl-3-thioxo-1,2,4-triazinan-5-one #;Z56983148;3-Thiono-5-oxo-6,6-dimethylhexahydro-1,2,4-triazine;3-Mercapto-6,6-dimethyl-1,6-dihydro-4H-[1,2,4]triazin-5-one;6,6-Dimethyl-3-thio-1,6-dihydro-as-triazine-3,5(2H,4H)-dione;1,3,4,6-Tetrahydro-6,6-dimethyl-3-thioxo-1,2,4-triazin-5(2H)-one

Chemical Property of Tetrahydro-6,6-dimethyl-3-thioxo-1,2,4-triazin-5(2H)-one

Chemical Property:

• Melting Point: 245 °C
• PKA: 9.15±0.40(Predicted)
• PSA: 85.25000
• Density: 1.33g/cm³
• LogP: 0.26030
• XLogP3: -0.1
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 159.04663309
• Heavy Atom Count: 10
• Complexity: 189

Purity/Quality:

99% ^*data from raw suppliers

3-mercapto-6,6-dimethyl-1,6-dihydro-1,2,4-triazin-5(4H)-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1(C(=O)NC(=S)NN1)C

Technology Process of Tetrahydro-6,6-dimethyl-3-thioxo-1,2,4-triazin-5(2H)-one

There total 4 articles about Tetrahydro-6,6-dimethyl-3-thioxo-1,2,4-triazin-5(2H)-one which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

α-thiosemicarbazido-isobutyric acid amide (120854-71-9) → 6,6-dimethyl-3-thioxo-[1,2,4]triazinan-5-one (16992-40-8)

Guidance literature:

With sodium ethanolate;

Reference yield:

4-(2-cyanopropyl)thiosemicarbazide (114959-76-1) → 6,6-dimethyl-3-thioxo-[1,2,4]triazinan-5-one (16992-40-8)

Guidance literature:

Multi-step reaction with 2 steps

1: HCl; water

2: ethanolic sodium ethylate

With hydrogenchloride; water; sodium ethanolate;

Reference yield:

→ 6,6-dimethyl-3-thioxo-[1,2,4]triazinan-5-one (16992-40-8)

Guidance literature:

upstream raw materials:

α-thiosemicarbazido-isobutyric acid amide

4-(2-cyanopropyl)thiosemicarbazide

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