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| CAS No.: | 299-35-4 |
|---|---|
| Name: | THIOTHIAMINE |
| Molecular Structure: | |
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| Formula: | C12H16N4OS2 |
| Molecular Weight: | 296.417 |
| Synonyms: | 4-Thiazoline-2-thione,3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methyl- (8CI);Thiamin thiothiazolone;Thiothiamin;Thiothiamine; |
| EINECS: | 206-077-9 |
| Density: | 1.42g/cm3 |
| Melting Point: | 238-239 °C |
| Boiling Point: | 509.6 °C at 760 mmHg |
| Flash Point: | 262 °C |
| PSA: | 137.29000 |
| LogP: | 2.43240 |
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- 73441-42-6METHYL-5-CHLORO-2,2-DIMETHYLVALERATE
- 68439-39-4Poly(oxy-1,2-ethanediyl), alpha-(2-ethylhexyl)-omega-hydroxy-,
- 852475-26-4MC1568
- 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 | Yield |
|---|---|
| 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 | Yield |
|---|---|
| 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 | Yield |
|---|---|
| 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 | Yield |
|---|---|
| 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 | Yield |
|---|---|
| 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 | Yield |
|---|---|
| (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 | Yield |
|---|---|
| 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 | Yield |
|---|---|
| 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 | Yield |
|---|---|
| In acetonitrile for 3h; Heating; |
- 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 | Yield |
|---|---|
| With sodium iodide In water; N,N-dimethyl-formamide at 20℃; for 6h; |
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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