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2-Methylisothiouronium chloride

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Name

2-Methylisothiouronium chloride

EINECS 258-372-7
CAS No. 53114-57-1 Density 1.26 g/cm3
PSA 75.17000 LogP 1.84490
Solubility N/A Melting Point N/A
Formula C2H7ClN2S Boiling Point 138.8 °C at 760 mmHg
Molecular Weight 126.61 Flash Point 37.7 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 53114-57-1 (2-methylisothiouronium chloride) Hazard Symbols N/A
Synonyms

2-Methylisothiouronium chloride;S-Methylisothiourea chloride;S-Methylisothiuronium chloride;

Article Data 4

2-Methylisothiouronium chloride Synthetic route

2780-75-8

S-methyl-isothiouronium picrate

53114-57-1

S-methylisothiourea hydrochloride

Conditions
ConditionsYield
With hydrogenchloride for 18h; Ambient temperature;70%
67-56-1

methanol

17356-08-0

thiourea

53114-57-1

S-methylisothiourea hydrochloride

Conditions
ConditionsYield
With hydrogenchloride for 24h; Reflux;70%
With hydrogenchloride In water for 12h; Reflux;65%
17356-08-0

thiourea

79-22-1

methyl chloroformate

53114-57-1

S-methylisothiourea hydrochloride

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
ConditionsYield
With sodium carbonate In acetonitrile Heating;95%
53114-57-1

S-methylisothiourea hydrochloride

100-52-7

benzaldehyde

Wang's resin-bound -OCOCH2CO2CH2CF3

Wang's resin-bound -OCOCH2CO2CH2CF3

2-methylsulfanyl-6-oxo-4-phenyl-1,6-dihydro-pyrimidine-5-carboxylic acid

Conditions
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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

2-methylthio-6-pent-1-ynyl-pyrimidine-4-carboxylic acid ethyl ester

Conditions
ConditionsYield
With potassium carbonate In water; acetonitrile at 20℃; for 0.5h;90%

C14H11ClO4

53114-57-1

S-methylisothiourea hydrochloride

ethyl 2-[9-chloro-2-(methylthio)-5H-chromeno[4,3-d]pyrimidin-5-yl]acetate

Conditions
ConditionsYield
Stage #1: S-methylisothiourea hydrochloride With base In ethanol for 0.166667h;
Stage #2: C14H11ClO4 In ethanol at 20℃; for 5h;
89%

2-Methylisothiouronium chloride 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 %.

 The 2-Methylisothiouronium chloride can be obtained by Picric acid; S-methyl-thiuronium-picrate.

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 %.

2-Methylisothiouronium chloride can react with (2-Amino-ethyl)-phosphonic acid to get  2-Guanidinoethanphosphorsaeure.

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

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