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| CAS No.: | 53114-57-1 |
|---|---|
| Name: | 2-methylisothiouronium chloride |
| Article Data: | 4 |
| Molecular Structure: | |
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| Formula: | C2H7ClN2S |
| Molecular Weight: | 126.61 |
| Synonyms: | 2-Methylisothiouronium chloride;S-Methylisothiourea chloride;S-Methylisothiuronium chloride; |
| EINECS: | 258-372-7 |
| Density: | 1.26 g/cm3 |
| Boiling Point: | 138.8 °C at 760 mmHg |
| Flash Point: | 37.7 °C |
| PSA: | 75.17000 |
| LogP: | 1.84490 |
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- 548773-13-32-amino-4,6-dimethylpyrimidine-5-carboxylic acid
- 2780-75-8
S-methyl-isothiouronium picrate
- 53114-57-1
S-methylisothiourea hydrochloride
| Conditions | Yield |
|---|---|
| With hydrogenchloride for 18h; Ambient temperature; | 70% |
| Conditions | Yield |
|---|---|
| With hydrogenchloride for 24h; Reflux; | 70% |
| With hydrogenchloride In water for 12h; Reflux; | 65% |
- 53114-57-1
S-methylisothiourea hydrochloride
- 197159-31-2
(S)-2-tert-butoxycarbonylamino-5-oxodeca-6-ynoic acid tert-butyl ester
- 197159-49-2
(S)-α-tert-butoxycarbonylamino-γ-(2-methylthio-6-propylpyrimidin-4-yl)butyric acid α-tert-butyl ester
| Conditions | Yield |
|---|---|
| With sodium carbonate In acetonitrile Heating; | 95% |
- 53114-57-1
S-methylisothiourea hydrochloride
- 100-52-7
benzaldehyde
| Conditions | Yield |
|---|---|
| Multistep reaction; | 94% |
- 58214-53-2
2,3,5-tri-O-benzoyl-β-D-ribofuranosyl isothiocyanate
- 53114-57-1
S-methylisothiourea hydrochloride
- 77049-63-9
1-(2,3,5-tri-O-benzoyl-β-D-ribofuranosyl)-4-S-methylisothiobiuret
| Conditions | Yield |
|---|---|
| With triethylamine In acetonitrile for 3h; Ambient temperature; | 92% |
- 60705-25-1
4,4-dimethoxy-3-oxo-butyric acid methyl ester
- 53114-57-1
S-methylisothiourea hydrochloride
- 21326-25-0
6-(dimethoxymethyl)-2-(methylthio)pyrimidin-4-ol
| Conditions | Yield |
|---|---|
| With potassium carbonate In water at 20℃; | 92% |
- 53114-57-1
S-methylisothiourea hydrochloride
- 197159-33-4
(S)-2-tert-butoxycarbonylamino-4-oxo-6-phenylhex-5-ynoic acid tert-butyl ester
- 197159-55-0
(S)-α-tert-butoxycarbonylamino-β-(2-methylthio-6-phenylpyrimidin-4-yl)propanoic acid α-tert-butyl ester
| Conditions | Yield |
|---|---|
| With sodium carbonate In acetonitrile at 40℃; | 91% |
- 53114-57-1
S-methylisothiourea hydrochloride
- 311348-66-0
4-oxo-nona-2,5-diynoic acid ethyl ester
| Conditions | Yield |
|---|---|
| With potassium carbonate In water; acetonitrile at 20℃; for 0.5h; | 90% |
- 53114-57-1
S-methylisothiourea hydrochloride
| Conditions | Yield |
|---|---|
| Stage #1: S-methylisothiourea hydrochloride With base In ethanol for 0.166667h; Stage #2: C14H11ClO4 In ethanol at 20℃; for 5h; | 89% |
- Total:35 Page 1 of 1 1
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Specification
The 2-Methylisothiouronium chloride, with the CAS registry number 53114-57-1, is also known as Carbamimidothioic acid, methyl ester, hydrochloride (1:1). Its EINECS registry number is 258-372-7. This chemical's molecular formula is C2H7ClN2S and molecular weight is 126.6084. What's more, its systematic name is Amino(methylsulfanyl)methaniminium chloride.
Physical properties about 2-Methylisothiouronium chloride are: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 2; (7)#H bond donors: 3; (8)#Freely Rotating Bonds: 1; (9)Polar Surface Area: 31.55 Å2; (10)Flash Point: 37.7 °C; (11)Enthalpy of Vaporization: 37.61 kJ/mol; (12)Boiling Point: 138.8 °C at 760 mmHg; (13)Vapour Pressure: 6.62 mmHg at 25 °C.
Preparation of 2-Methylisothiouronium chloride: this chemical is prepared by Picric acid; S-methyl-thiuronium-picrate at ambient temperature. The reaction needs reagent aq. HCl. The reaction time is 18 hours. The yield is about 70 %.
Uses of 2-Methylisothiouronium chloride: it is used to produce other chemicals. For example, it is used to produce 2-Guanidinoethanphosphorsaeure. The reaction needs reagent aq. KOH. The reaction time is 4 hours with reaction temperature of 60 °C. The yield is about 48.6 %.
You can still convert the following datas into molecular structure:
(1) SMILES: [Cl-].S(/C(=[NH2+])N)C
(2) InChI: InChI=1/C2H6N2S.ClH/c1-5-2(3)4;/h1H3,(H3,3,4);1H
(3) InChIKey: KRYWEAYKLGCRRH-UHFFFAOYAS