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CAS No.: | 105-81-7 |
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Name: | 1-Allyl-3-(2-hydroxyethyl)-2-thiourea |
Molecular Structure: | |
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: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-37/39 |
PSA: | 76.38000 |
LogP: | 0.41060 |
Conditions | Yield |
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With chloroform |
1-allyl-3-(2-hydroxyethyl)-2-thiourea
2-(allylimino)thiazolidine
Conditions | Yield |
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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; |
1-allyl-3-(2-hydroxyethyl)-2-thiourea
diethyl 2-chloro-6-methylpyridine-3,5-dicarboxylate
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 | Yield |
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In ethanol for 1h; Heating; | 35% |
1-allyl-3-(2-hydroxyethyl)-2-thiourea
Conditions | Yield |
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With mercury(II) oxide; benzene | |
With water |
1-allyl-3-(2-hydroxyethyl)-2-thiourea
2-benzyl-3-chloro-3-phenyl-2,3-dihydroisoindol-1-one
Conditions | Yield |
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In tetrahydrofuran at 20℃; for 72h; | 0.23 g |
1-allyl-3-(2-hydroxyethyl)-2-thiourea
Conditions | Yield |
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Multi-step reaction with 2 steps 1: 35 percent / ethanol / 1 h / Heating 2: 70 percent / 2 h / Heating View Scheme |
Conditions | Yield |
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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; |
1-allyl-3-(2-hydroxyethyl)-2-thiourea
Conditions | Yield |
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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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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 |
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mouse | LD50 | intraperitoneal | > 800mg/kg (800mg/kg) | Pharmaceutical Chemistry Journal Vol. 21, Pg. 210, 1987. |