Hydrazinecarboximidothioic acid, methyl ester, hydriodide (1:1) supplier

Name
S-METHYL ISOTHIOSEMICARBAZIDE HYDROIODIDE
EINECS
CAS No. 35600-34-1
Article Data27
CAS DataBase
Density 1.38 g/cm³
Solubility
Melting Point 137-139 °C(Solv: ethanol (64-17-5))
Formula C₂H₈IN₃S
Boiling Point 238.4 °C at 760 mmHg
Molecular Weight 233.076
Flash Point 98 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols Xi
Synonyms Hydrazinecarboximidothioicacid, methyl ester, monohydriodide (9CI);Isosemicarbazide, 3-methyl-3-thio-,hydriodide (6CI);3-Methylisothiosemicarbazide hydriodide;S-Methylisothiosemicarbazide hydriodide;S-Methylthiosemicarbazide hydrogeniodide;
PSA 87.20000
LogP 1.93660

Synthetic route

: 79-19-6
thiosemicarbazide

: 74-88-4
methyl iodide

: 35600-34-1
S-methyl isothiosemicarbazide hydroiodide

Conditions

Conditions	Yield
In ethanol at 60℃; for 0.5h;	98%
In ethanol at 60℃; for 0.5h; Inert atmosphere;	91%
In ethanol for 2h; Heating;	80%

: 10601-19-1
5-methoxyindole-3-carboxaldehyde

: 35600-34-1
S-methyl isothiosemicarbazide hydroiodide

: 1-((5-methoxy-1H-indol-3-yl)methylene)-S-methyl-isothiosemicarbazide

Conditions

Conditions	Yield
With triethylamine In methanol at 25 - 30℃; for 2h;	100%

: 110-91-8
morpholine

: 35600-34-1
S-methyl isothiosemicarbazide hydroiodide

: 31106-56-6
C5H12N4O

Conditions

Conditions	Yield
In ethanol for 4h; Reflux;	98.95%

: 35600-34-1
S-methyl isothiosemicarbazide hydroiodide

: 431-03-8
dimethylglyoxal

: 7275-70-9
3-methylthio-5,6-dimethyl-1,2,4-triazine

Conditions

Conditions	Yield
With sodium hydrogencarbonate In water at 20℃; for 16h;	95%
With sodium hydrogencarbonate In water at 20℃; for 16h; Inert atmosphere;	95%
	86%

: C14H10O5

: 35600-34-1
S-methyl isothiosemicarbazide hydroiodide

: 1529785-27-0
methyl 3-(5-(3-(methylthio)-1,2,4-triazin-5-yl)furan-2-yl)benzoate

Conditions

Conditions	Yield
With sodium hydrogencarbonate In ethanol; water for 2h; Reflux; regioselective reaction;	95%

: 35600-34-1
S-methyl isothiosemicarbazide hydroiodide

: 4998-15-6
4-chlorophenylglyoxal

: 67642-94-8
5-(4-chlorophenyl)-3-(methylthio)-1,2,4-triazine

Conditions

Conditions	Yield
	93%

: C13H7F3O3

: 35600-34-1
S-methyl isothiosemicarbazide hydroiodide

: 1529785-26-9
3-(methylthio)-5-(5-(2-(trifluoromethyl)phenyl)furan-2-yl)-1,2,4-triazine

Conditions

Conditions	Yield
With sodium hydrogencarbonate In ethanol; water for 2h; Reflux; regioselective reaction;	91.5%

: 131543-46-9
Glyoxal

: 35600-34-1
S-methyl isothiosemicarbazide hydroiodide

: 28735-21-9
3-methylthio-1,2,4-triazine

Conditions

Conditions	Yield
With sodium hydrogencarbonate In water for 0.166667h; Cooling with ice;	90%
	89%
With sodium hydrogencarbonate In water at 0℃; for 5h;	88%

: 10601-19-1
5-methoxyindole-3-carboxaldehyde

: 35600-34-1
S-methyl isothiosemicarbazide hydroiodide

: 1285666-41-2
1-[(5-methoxy-1H-indole-3yl)methyleneamino]isothiourea hydroiodide

Conditions

Conditions	Yield
With hydrogenchloride In water; ethyl acetate pH=1 - 2;	90%

: C14H9NO4

: 35600-34-1
S-methyl isothiosemicarbazide hydroiodide

: 1529785-34-9
3-(methylthio)-5-(3'-nitrobiphenyl-4-yl)-1,2,4-triazine

Conditions

Conditions	Yield
With sodium hydrogencarbonate In ethanol; water for 2h; Reflux; regioselective reaction;	87.3%

: 768-94-5
1-Adamantanamine

: 35600-34-1
S-methyl isothiosemicarbazide hydroiodide

: 72685-51-9
1-(3-aminoguanidino)adamantane hydroiodide

Conditions

Conditions	Yield
In ethanol for 4h; Reflux;	85%

: 35600-34-1
S-methyl isothiosemicarbazide hydroiodide

: 2a,10b-Dihydro-cyclobuta[l]phenanthrene-1,2-dione

: 105783-76-4
11-Methylsulfanyl-8b,12b-dihydro-9,10,12-triaza-benzo[3,4]cyclobuta[1,2-l]phenanthrene

Conditions

Conditions	Yield
	84%

: 1074-12-0
phenylglyoxal hydrate

: 35600-34-1
S-methyl isothiosemicarbazide hydroiodide

: 28735-27-5
3-methylthio-5-phenyl-1,2,4-triazine

Conditions

Conditions	Yield
With sodium hydrogencarbonate In ethanol; water for 2h; Reflux; regioselective reaction;	82.6%
	81%

: 2-(2-methylpyridin-4-yl)-2-oxoacetaldehyde

: 35600-34-1
S-methyl isothiosemicarbazide hydroiodide

: 5-(2-methylpyridin-4-yl)-3-(methylthio)-1,2,4-triazine

Conditions

Conditions	Yield
With sodium hydrogencarbonate In ethanol at 80℃; for 1h;	80.9%

: 35600-34-1
S-methyl isothiosemicarbazide hydroiodide

: 39757-36-3
4-(4-Nitro-phenyl)-2,4-dioxo-butyric acid methyl ester

: 3-methylsulfanyl-6-[2-(4-nitro-phenyl)-2-oxo-ethyl]-2H-[1,2,4]triazin-5-one

Conditions

Conditions	Yield
In ethanol Condensation; Cyclization; Heating;	80%

: 10303-95-4
1,3-diaminoadamantane

: 35600-34-1
S-methyl isothiosemicarbazide hydroiodide

: 1,3-bis-(3-aminoguanidino)adamantane dihydroiodide

Conditions

Conditions	Yield
In ethanol for 4h; Reflux;	80%

: dimethyl 2,2′-((3-formyl-2-hydroxy-5-methylbenzyl)azanediyl)diacetate

: 35600-34-1
S-methyl isothiosemicarbazide hydroiodide

: C17H24N4O5S

Conditions

Conditions	Yield
In methanol; water for 1h; Reflux;	76%

: 35600-34-1
S-methyl isothiosemicarbazide hydroiodide

: 4-(4-iodo-phenyl)-2,4-dioxo-butyric acid

: 6-[2-(4-iodo-phenyl)-2-oxo-ethyl]-3-methylsulfanyl-2H-[1,2,4]triazin-5-one

Conditions

Conditions	Yield
In ethanol for 2h; Condensation; Cyclization; Heating;	75%

: 13074-39-0
N-(2-adamantyl)amine

: 35600-34-1
S-methyl isothiosemicarbazide hydroiodide

: 1619986-41-2
2-(3-aminoguanidino)adamantane hydroiodide

Conditions

Conditions	Yield
In ethanol for 4h; Reflux;	75%

: C12H7NO5

: 35600-34-1
S-methyl isothiosemicarbazide hydroiodide

: 1529785-25-8
3-(methylthio)-5-(5-(3-nitrophenyl)furan-2-yl)-1,2,4-triazine

Conditions

Conditions	Yield
With sodium hydrogencarbonate In ethanol; water for 2h; Reflux; regioselective reaction;	74.3%

: 91136-42-4
4-Phenyl-cyclopenten-(3)-dion-(1,2)

: 35600-34-1
S-methyl isothiosemicarbazide hydroiodide

: 3-methylsulfanyl-5-(2-oxo-2-phenyl-ethylidene)-2,5-dihydro-1H-[1,2,4]triazin-6-one

Conditions

Conditions	Yield
In 1,4-dioxane for 2h; Condensation; Cyclization; Heating;	74%

: 1122-62-9
2-acetylpyridine

: 35600-34-1
S-methyl isothiosemicarbazide hydroiodide

: 220065-93-0
2-acetylpyridine S-methylisothiosemicarbazone

Conditions

Conditions	Yield
With sodium carbonate decahydrate In ethanol for 3h; Reflux;	74%

: Z-2-amino-5-hydroxyadamantane

: 35600-34-1
S-methyl isothiosemicarbazide hydroiodide

: Z-2-(3-aminoguanidino)-5-hydroxyadamantane hydroiodide

Conditions

Conditions	Yield
In ethanol for 4h; Reflux;	74%

: ethyl 3-(6-chlorochromon-2-yl)-2-hydroxyacrylate

: 35600-34-1
S-methyl isothiosemicarbazide hydroiodide

: 6-[(6-chloro-4-oxo-4H-chromen-2-yl)methyl]-1,2,4-triazine-3,5(2H,4H)-dione

Conditions

Conditions	Yield
In ethanol for 4h; Reflux;	74%

: 38053-20-2
4-(4-chlorophenyl)-2,4-dioxobutanoic acid

: 35600-34-1
S-methyl isothiosemicarbazide hydroiodide

: 6-[2-(4-chloro-phenyl)-2-oxo-ethyl]-2H-[1,2,4]triazine-3,5-dione

Conditions

Conditions	Yield
In ethanol for 10h; Condensation; Cyclization; Heating;	72%

: 35600-34-1
S-methyl isothiosemicarbazide hydroiodide

: 4-(4-iodo-phenyl)-2,4-dioxo-butyric acid

: 6-[2-(4-iodo-phenyl)-2-oxo-ethyl]-2H-[1,2,4]triazine-3,5-dione

Conditions

Conditions	Yield
In ethanol for 10h; Condensation; Cyclization; Heating;	72%

: 35600-34-1
S-methyl isothiosemicarbazide hydroiodide

: 58303-63-2
4-(4-bromo-phenyl)-2,4-dioxo-butyric acid

: 6-[2-(4-bromo-phenyl)-2-oxo-ethyl]-3-methylsulfanyl-2H-[1,2,4]triazin-5-one

Conditions

Conditions	Yield
In ethanol for 2h; Condensation; Cyclization; Heating;	72%

: 35600-34-1
S-methyl isothiosemicarbazide hydroiodide

: 4-p-tolyl-cyclopent-3-ene-1,2-dione

: 3-methylsulfanyl-5-(2-oxo-2-p-tolyl-ethylidene)-2,5-dihydro-1H-[1,2,4]triazin-6-one

Conditions

Conditions	Yield
In 1,4-dioxane for 2h; Condensation; Cyclization; Heating;	70%

: 35600-34-1
S-methyl isothiosemicarbazide hydroiodide

: 6046-93-1
copper(II) acetate monohydrate

: 148-53-8
3-methoxy-2-hydroxybenzaldehyde

: Cu[(CH3OC6H3OCHN)2NCSCH3]*H2O

Conditions

Conditions	Yield
With AgNO3 In methanol; water byproducts: AgI; ligand in methanol added dropwise to semicarbazide in CH3OH, stirred at 50°C for 2 h, refluxed for 20 min, cooled, treated with Ag salt in CH3OH/H2O 1:2, filtered, treated with Cu salt in CH3OH; crystd.(overnight), filtered, washed (cold methanol), elem. anal.;	70%

...Expand

: E-2-amino-5-hydroxyadamantane

: 35600-34-1
S-methyl isothiosemicarbazide hydroiodide

: E-2-(3-aminoguanidino)-5-hydroxyadamantane hydroiodide

Conditions

Conditions	Yield
In ethanol for 4h; Reflux;	70%

Hydrazinecarboximidothioic acid, methyl ester, hydriodide (1:1) Specification

This chemical is called Hydrazinecarboximidothioic acid, methyl ester, hydriodide (1:1), and its CAS registry number is 35600-34-1. With the molecular formula of C₂H₈IN₃S, its molecular weight is 105.16.

Other characteristics of the Hydrazinecarboximidothioic acid, methyl ester, hydriodide (1:1) can be summarised as followings: (1)ACD/LogP: 0.04; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.85; (4)ACD/LogD (pH 7.4): 0.01; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 3.24; (8)ACD/KOC (pH 7.4): 23.04; (9)#H bond acceptors: 3; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 34.79 Å²; (13)Flash Point: 98 °C; (14)Enthalpy of Vaporization: 47.53 kJ/mol; (15)Boiling Point: 238.4 °C at 760 mmHg; (16)Vapour Pressure: 0.0424 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: [I-].S(C(=[NH+]N)N)C
2.InChI: InChI=1/C2H7N3S.HI/c1-6-2(3)5-4;/h4H2,1H3,(H2,3,5);1H
3.InChIKey: NYMQJWVULPQXBK-UHFFFAOYAS

Product Name

S-METHYL ISOTHIOSEMICARBAZIDE HYDROIODIDE

Synthetic route

Hydrazinecarboximidothioic acid, methyl ester, hydriodide (1:1) Specification

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