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105-81-7

Basic Information
CAS No.: 105-81-7
Name: 1-Allyl-3-(2-hydroxyethyl)-2-thiourea
Molecular Structure:
Molecular Structure of 105-81-7 (1-Allyl-3-(2-hydroxyethyl)-2-thiourea)
Formula: C6H12N2OS
Molecular Weight: 160.24
Synonyms: Thiourea,N-(2-hydroxyethyl)-N'-2-propenyl- (9CI);Urea,1-allyl-3-(2-hydroxyethyl)-2-thio- (7CI,8CI);Thiourea,N-(2-hydroxyethyl)-N'-2-propen-1-yl-;1-Allyl-3-(2-hydroxyethyl)thiourea;3-(2-Hydroxyethyl)-1-allyl-2-thiourea;N-(2-Hydroxyethyl)-N'-2-propenylthiourea;N-Allyl-N'-(2-hydroxyethyl)thiourea;N-Allyl-N'-(b-hydroxyethyl)thiourea;NSC 70444;
EINECS: 203-334-7
Density: 1.122 g/cm3
Melting Point: 76-78 °C(lit.)
Boiling Point: 259.377 °C at 760 mmHg
Flash Point: 110.667 °C
Appearance: white powder
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-37/39
PSA: 76.38000
LogP: 0.41060
Synthetic route
141-43-5

ethanolamine

57-06-7

N-allyl isothiocyanate

105-81-7

1-allyl-3-(2-hydroxyethyl)-2-thiourea

Conditions
ConditionsYield
With chloroform
105-81-7

1-allyl-3-(2-hydroxyethyl)-2-thiourea

13578-59-1

2-(allylimino)thiazolidine

Conditions
ConditionsYield
With hexaethylphosphoric triamide at 160 - 170℃; for 0.583333h;88.4%
With hydrogenchloride; propylphosphorous acid tetraethyldiamide; acetic anhydride 1.) from 40 to 45 deg C, 30 min, 2.) RT; Yield given. Multistep reaction;
105-81-7

1-allyl-3-(2-hydroxyethyl)-2-thiourea

13602-99-8

diethyl 2-chloro-6-methylpyridine-3,5-dicarboxylate

109315-17-5

2-[(Z)-Allylimino]-3-(2-hydroxy-ethyl)-7-methyl-4-oxo-3,4-dihydro-2H-pyrido[3,2-e][1,3]thiazine-6-carboxylic acid ethyl ester

Conditions
ConditionsYield
In ethanol for 1h; Heating;35%
105-81-7

1-allyl-3-(2-hydroxyethyl)-2-thiourea

allyl-(4,5-dihydro-oxazol-2-yl)-amine

Conditions
ConditionsYield
With mercury(II) oxide; benzene
With water
105-81-7

1-allyl-3-(2-hydroxyethyl)-2-thiourea

HgO

HgO

2-allylimino-oxazolidine

2-allylimino-oxazolidine

105-81-7

1-allyl-3-(2-hydroxyethyl)-2-thiourea

237769-24-3

2-benzyl-3-chloro-3-phenyl-2,3-dihydroisoindol-1-one

1-allyl-3-[2-(2-benzyl-3-oxo-1-phenyl-2,3-dihydro-1H-isoindol-1-yloxy)ethyl]thiourea

Conditions
ConditionsYield
In tetrahydrofuran at 20℃; for 72h;0.23 g
105-81-7

1-allyl-3-(2-hydroxyethyl)-2-thiourea

3-(2-Acetoxy-ethyl)-2-[(Z)-allylimino]-7-methyl-4-oxo-3,4-dihydro-2H-pyrido[3,2-e][1,3]thiazine-6-carboxylic acid ethyl ester

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 35 percent / ethanol / 1 h / Heating
2: 70 percent / 2 h / Heating
View Scheme
105-81-7

1-allyl-3-(2-hydroxyethyl)-2-thiourea

105-39-5

chloroacetic acid ethyl ester

(2Z)-2-[(2-hydroxyethyl)imino]-3-allyl-1,3-thiazolidin-4-one

Conditions
ConditionsYield
Stage #1: 1-allyl-3-(2-hydroxyethyl)-2-thiourea; chloroacetic acid ethyl ester In propan-1-ol
Stage #2: With sodium hydrogencarbonate In ethanol for 0.25h;
105-81-7

1-allyl-3-(2-hydroxyethyl)-2-thiourea

[Cu2((2Z)-2-[(2-hydroxyethyl)imino]-3-allyl-1,3-thiazolidin-4-one)2Cl2]

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1.1: propan-1-ol
1.2: 0.25 h
2.1: acetonitrile / 72 h / Electrochemical reaction
View Scheme
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Specification

The 1-Allyl-3-(2-hydroxyethyl)-2-thiourea, with the CAS registry number 105-81-7, is also known as Thiourea,N-(2-hydroxyethyl)-N'-2-propen-1-yl-. Its EINECS number is 203-334-7. This chemical's molecular formula is C6H12N2OS and molecular weight is 160.24. What's more, its IUPAC name is 1-(2-hydroxyethyl)-3-prop-2-enylthiourea. Its classification code is Drug/Therapeutic Agent. It should be sealed and stored in a cool, ventilated and dry place. What's more, it should be protected from strong oxides, heat and fire. The workplace should be equipped with corresponding fire equipments. The storage areas shall be equipped with emergency treatment equipments and appropriate asylum materials.

Physical properties of 1-Allyl-3-(2-hydroxyethyl)-2-thiourea are: (1)ACD/LogP: -0.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.15; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 19.85; (7)#H bond acceptors: 3; (8)#H bond donors: 3; (9)#Freely Rotating Bonds: 5; (10)Polar Surface Area: 47.8 Å2; (11)Index of Refraction: 1.551; (12)Molar Refractivity: 45.58 cm3; (13)Molar Volume: 142.7 cm3; (14)Surface Tension: 49.6 dyne/cm; (15)Density: 1.122 g/cm3; (16)Flash Point: 110.7 °C; (17)Enthalpy of Vaporization: 57.73 kJ/mol; (18)Boiling Point: 259.4 °C at 760 mmHg; (19)Vapour Pressure: 0.0019 mmHg at 25°C.

Uses of 1-Allyl-3-(2-hydroxyethyl)-2-thiourea: it can be used to produce allyl-thiazolidin-2-ylidene-amine at the temperature of 160 - 170 °C. It will need reagent hexaethylphosphorous triamide with the reaction time of 35 min. The yield is about 88.4%.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C=CCNC(=S)NCCO
(2)InChI: InChI=1S/C6H12N2OS/c1-2-3-7-6(10)8-4-5-9/h2,9H,1,3-5H2,(H2,7,8,10)
(3)InChIKey: VUVPNTYTOUGMDG-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal > 800mg/kg (800mg/kg)   Pharmaceutical Chemistry Journal Vol. 21, Pg. 210, 1987.