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Thiothiamine
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Name

Thiothiamine

 EINECS 206-077-9
CAS No. 299-35-4 Density 1.42g/cm3
PSA 137.29000 LogP 2.43240
Solubility N/A Melting Point 238-239 °C
Formula C12H16N4OS2 Boiling Point 509.6 °C at 760 mmHg
Molecular Weight 296.417 Flash Point 262 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 299-35-4 (THIOTHIAMINE) Hazard Symbols N/A
Synonyms

4-Thiazoline-2-thione,3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methyl- (8CI);Thiamin thiothiazolone;Thiothiamin;Thiothiamine;

Article Data 19

Thiothiamine Synthetic route

108669-31-4

3-(4-amino-2-methyl-pyrimidin-5-ylmethyl)-3a-methyl-tetrahydro-furo[2,3-d]thiazole-2-thione

299-35-4

3-(4-amino-2-methyl-pyrimidin-5-ylmethyl)-5-(2-hydroxy-ethyl)-4-methyl-3H-thiazole-2-thione

Conditions
ConditionsYield
With hydrogenchloride
70-16-6

Aneurin

299-35-4

3-(4-amino-2-methyl-pyrimidin-5-ylmethyl)-5-(2-hydroxy-ethyl)-4-methyl-3H-thiazole-2-thione

Conditions
ConditionsYield
With water; oxygen
107-03-9

1-thiopropane

100502-51-0

thiamine disulfide

299-35-4

3-(4-amino-2-methyl-pyrimidin-5-ylmethyl)-5-(2-hydroxy-ethyl)-4-methyl-3H-thiazole-2-thione

Conditions
ConditionsYield
With hydrogenchloride
13730-34-2

diethyltetrasulfane

100502-51-0

thiamine disulfide

299-35-4

3-(4-amino-2-methyl-pyrimidin-5-ylmethyl)-5-(2-hydroxy-ethyl)-4-methyl-3H-thiazole-2-thione

Conditions
ConditionsYield
at 120℃;
100502-51-0

thiamine disulfide

299-35-4

3-(4-amino-2-methyl-pyrimidin-5-ylmethyl)-5-(2-hydroxy-ethyl)-4-methyl-3H-thiazole-2-thione

Conditions
ConditionsYield
With 2-methyl-propan-1-ol; sulfur at 130℃;
75-15-0

carbon disulfide

23676-63-3

N-(4-amino-2-methyl-pyrimidin-5-ylmethyl)-acetamide

13051-49-5

5-Acetoxy-3-chloropentan-2-one

299-35-4

3-(4-amino-2-methyl-pyrimidin-5-ylmethyl)-5-(2-hydroxy-ethyl)-4-methyl-3H-thiazole-2-thione

Conditions
ConditionsYield
(i) aq. NaOH, (ii) /BRN= 971207/, /BRN= 1098293/, aq. NH3, EtOH, (iii) aq. HCl, (iV) aq. NaOH; Multistep reaction;
4710-54-7

N-(4-amino-2-methyl-pyrimidin-5-ylmethyl)-N-(4-hydroxy-1-methyl-2-thioxo-butyl)-formamide; sodium salt

299-35-4

3-(4-amino-2-methyl-pyrimidin-5-ylmethyl)-5-(2-hydroxy-ethyl)-4-methyl-3H-thiazole-2-thione

Conditions
ConditionsYield
With carbon dioxide; aniline In ethanol
67-03-8

Thiamine hydrochloride

A

490-82-4

thiamine thiazolone

B

299-35-4

3-(4-amino-2-methyl-pyrimidin-5-ylmethyl)-5-(2-hydroxy-ethyl)-4-methyl-3H-thiazole-2-thione

Conditions
ConditionsYield
With KO2 In dimethyl sulfoxide for 0.5h; Ambient temperature;
96643-11-7

4-Nitro-benzenethiolate3-(4-amino-2-methyl-pyrimidin-5-ylmethyl)-5-(2-hydroxy-ethyl)-4-methyl-2-(4-nitro-phenylsulfanyl)-thiazol-3-ium;

A

299-35-4

3-(4-amino-2-methyl-pyrimidin-5-ylmethyl)-5-(2-hydroxy-ethyl)-4-methyl-3H-thiazole-2-thione

B

92-35-3

thiochrome

Conditions
ConditionsYield
In acetonitrile for 3h; Heating;

N-<(4-amino-2-methyl-5-pyrimidinyl)methyl>dithiocarbamate ammonium salt

13051-49-5

5-Acetoxy-3-chloropentan-2-one

299-35-4

3-(4-amino-2-methyl-pyrimidin-5-ylmethyl)-5-(2-hydroxy-ethyl)-4-methyl-3H-thiazole-2-thione

Conditions
ConditionsYield
With sodium iodide In water; N,N-dimethyl-formamide at 20℃; for 6h;

Thiothiamine Specification

The Thiothiamine, with CAS registry number 299-35-4, has the systematic name of 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazole-2(3H)-thione. Besides this, it is also called Thiamin thiothiazolone. And the chemical formula of this chemical is C12H16N4OS2. The main use of this chemical is for pharmaceutical industry and the intermediate of vitamin B1. What's more, its EINECS is 206-077-9.

Physical properties of Thiothiamine: (1)ACD/LogP: 0.57; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.19; (4)ACD/LogD (pH 7.4): 0.56; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1.56; (7)ACD/KOC (pH 5.5): 20.6; (8)ACD/KOC (pH 7.4): 47.52; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 98.88 Å2; (13)Index of Refraction: 1.709; (14)Molar Refractivity: 80.95 cm3; (15)Molar Volume: 207.4 cm3; (16)Polarizability: 32.09×10-24cm3; (17)Surface Tension: 87.5 dyne/cm; (18)Density: 1.42 g/cm3; (19)Flash Point: 262 °C; (20)Enthalpy of Vaporization: 82.15 kJ/mol; (21)Boiling Point: 509.6 °C at 760 mmHg; (22)Vapour Pressure: 3.28E-11 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: S=C1S\C(=C(/N1Cc2c(nc(nc2)C)N)C)CCO
(2)InChI: InChI=1/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)
(3)InChIKey: SQOCQQPFEFRKBV-UHFFFAOYAR
(4)Std. 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)
(5)Std. InChIKey: SQOCQQPFEFRKBV-UHFFFAOYSA-N

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