Completing data — usually done within a minute
Basic information
- Standard SMILES
Cc1ncc(Cn2c(C)c(CCO)sc2=S)c(N)n1- InChIKey
SQOCQQPFEFRKBV-UHFFFAOYSA-N- Molecular formula
- C12H16N4OS2
- Average molar mass
- 296.421 g/mol
- Monoisotopic mass
- 296.07655313
Names & identifiers
- Preferred name
- 3-(4-Amino-2-methylpyrimidin-5-ylmethyl)-5-(2-hydroxyethyl)-4-methylthiazole-2(3H)-thione
- IUPAC
- 3-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazole-2(3H)-thione
- English name
- THIOTHIAMINE
- Molecular formula
- C12H16N4OS2
- Molecular weight
- 296.41
Names & synonyms
ThioxothiaMineSolbonesulboneThiothiaMinThiothlamineTHIOTHIAMINEAURORA KA-6939Thiamin-2-thioneThiaMine IMpurity AThiamin EP Impurity E
Database identifiers
- CAS
299-35-4- PubChem CID
- 67530
- DTXSID
DTXSID60184012- UNII
- J8QL0N8LM4
- EC Number
- 206-077-9
- Nikkaji
- J5.468B
Properties
Physicochemical properties
- Melting point
- 238 · 238-239 °C
- Boiling point
- 509.6 · 509.6±60.0 °C(Predicted)
- Density
- 1.42 · 1.42±0.1 g/cm3(Predicted)
- storage temp.
- Refrigerator
- solubility
- DMSO (Slightly), Methanol (Very Slightly, Heated)
- form
- Solid
- pka
- 14.72 · 14.72±0.10(Predicted)
- color
- Pale Beige to Light Brown
- Major Application
- pharmaceutical (small molecule)
- InChI
- InChI=1S/C12H16N4OS2/c1-7-10(3-4-17)19-12(18)16(7)6-9-5-14-8(2)15-11(9)13/h5,17H,3-4,6H2,1-2H3,(H2,13,14,15)
- InChIKey
- SQOCQQPFEFRKBV-UHFFFAOYSA-N
- SMILES
- S1C(CCO)=C(C)N(CC2=CN=C(C)N=C2N)C1=S
- FDA UNII
- 8 QL0N8LM4 · J8QL0N8LM4
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313
- WGK Germany
- 1 · WGK 1
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 · Eye Irrit. 2
- REACH Registrations
- Active
Safety & regulation
Safety data
- wgk
- WGK 1
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H319
- REACH Registrations
- Active
- Hazard Classifications
- Eye Irrit. 2
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313
Chemistry & industry
Applications
UsesThiothiamine is an impurity of Thiamine (T344185). Thiothiamine inhibits the activity of glutamate decarboxylase and decreases the concentration of GABA in brain tissue. Thiamine Impurity A;
Upstream & downstream products
Upstream raw materials
Downstream products
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