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96-45-7

Basic Information
CAS No.: 96-45-7
Name: Ethlenethiourea
Article Data: 66
Cas Database
Molecular Structure:
Molecular Structure of 96-45-7 (Ethlenethiourea)
Formula: C3H6N2S
Molecular Weight: 102.16
Synonyms: Imidazoline-2-thiol(7CI);1,3-Ethylenethiourea;2-Imidazoline-2-thiol;2-Mercapto-2-imidazoline;2-Mercapto-4,5-dihydroimidazole;2-Mercaptoimidazoline;2-Thioimidazolidine;4,5-Dihydro-2-mercaptoimidazole;Accel 22;Accel 22S;END 75;ETC;ETU;ETU22S;ETU 80;Imidazoline-2(3H)-thione;Mercazin I;N,N'-Ethylenethiourea;NA 22;Nocceler 22;Pennac CRA;Rhenogran ETU;Rhenogran ETU 80;Rhodanin S 62;Sanceler 22;Sanceler 22C;Sanceler 22S;Soxinol 22;Tetrahydro-2H-imidazole-2-thione;Thiourea, N,N'-1,2-ethanediyl-;VulkacitNPV/C;2-Imidazolidinethione;
EINECS: 202-506-9
Density: 1.27 g/cm3
Melting Point: 197-201 °C
Boiling Point: 148.3 °C at 760 mmHg
Flash Point: 43.5 °C
Solubility: 19 g/L (20 °C) in water
Appearance: White to pale green crystalline powder
Hazard Symbols: ToxicT
Risk Codes: 61-22
Safety: 53-45
Transport Information: N/A
PSA: 56.15000
LogP: 0.12170
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    Ethylene thiourea Basic information CAS: 96-45-7 MF: C3H6N2S MW: 102.16 EINECS: 202-506-9 Mol File: 96-45-7.mol Ethylene thiourea Structure Ethylene thiourea Chemical Properties Melting point 196-200 °C(lit.) density 1.41

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Consensus Reports

NTP 10th Report on Carcinogens. IARC Cancer Review: Group 2B IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 7 , 1987,p. 207.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Animal Sufficient Evidence IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 7 , 1974,p. 45.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) . Community Right-To-Know List. EPA Genetic Toxicology Program. Reported in EPA TSCA Inventory.

Standards and Recommendations

DFG MAK: Confirmed Animal Carcinogen with Unknown Relevance to Humans
NIOSH REL: (ETU) Use encapsulated form; minimize exposure

Analytical Methods

For occupational chemical analysis use NIOSH: Ethylene Thiourea, 5011.

Specification

The 2-Imidazolidinethione is an organic compound with the formula C3H6N2S. The IUPAC name of this product is imidazolidine-2-thione . With the CAS registry number 96-45-7, it is also named as 1,3-Ethylene-2-thiourea ;  4,5-Dihydro-2-mercaptoimidazole ; Akrochem etu-22 ; Ethylene thiourea ; Mercaptoimidazoline ; Sodium-22 neoprene accelerator ; Tetrahydro-2H-imidazole-2-thione ; Urea, 1,3-ethylene-2-thio- ; Vulkacit NPV/C ; NA-22-D .

The 2-Imidazolidinethione is white to pale green crystalline powder which is slightly soluble in water. It is odorless when pure, but technical product may have an amine odor. This product is combustible. It is incompatible with acids and reducing agents. And it can react with acids to liberate hydrogen sulfide. In additoin, it may be sensitive to prolonged exposure to light.    

This product is used as rubber accelerator of neoprene rubber, chlorosulfonated polyethylene rubber, chlorine alcohol rubber and polyacrylate rubber. It is also used as brightener for copper plating and often used in conjunction with acid copper plating brightener M, SPS, etc. 2-Imidazolidinethione is harmful if swallowed. It may cause harm to the unborn child. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) Avoid exposure - obtain special instructions before use. 

The 2-Imidazolidinethione can be obtained by the following method. Adding 24 kg ethylenediamine , 48 kg industrial alcohol , 60 kg distilled water to reactor successively. Stirring, slowly adding 32 kg CSand controlling the temperature at about 60 °C in the dropping process. Warming up to 100 °C after dropping, refluxing 1 h. Then adding 3.6 kg concentrated hydrochloric acid to reflux 9 ~ 10 h. Cooling crystallization. The product is washed with acetone . The yield is about 80% - 85%.

The other characteristics of this product can be summarized as: (1)ACD/LogP: -0.66 ; (2)# of Rule of 5 Violations: 0 ; (3)ACD/LogD (pH 5.5): -0.66 ; (4)ACD/LogD (pH 7.4): -0.66 ; (5)ACD/BCF (pH 5.5): 1 ; (6)ACD/BCF (pH 7.4): 1 ; (7)ACD/KOC (pH 5.5): 10.42 ; (8)ACD/KOC (pH 7.4): 10.42 ; (9)#H bond acceptors: 2 ; (10)#H bond donors: 2 ; (11)Index of Refraction: 1.625 ; (12)Molar Refractivity: 28.3 cm3 ; (13)Molar Volume: 79.9 cm3 ; (14)Polarizability: 11.21×10-24 cm3 ; (15)Surface Tension: 61.1 dyne/cm ; (16)Enthalpy of Vaporization: 38.52 kJ/mol ; (17)Vapour Pressure: 4.26 mmHg at 25°C ; (18)Tautomer Count: 2 ; (19)Exact Mass: 102.025169 ; (20)MonoIsotopic Mass: 102.025169 ; (21)Topological Polar Surface Area: 56.2 ; (22)Heavy Atom Count: 6. People can use the following data to convert to the molecule structure. SMILES: S=C1NCCN1; InChI: InChI=1/C3H6N2S/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6).

The following is the toxicity data which has been tested.

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 200mg/kg (200mg/kg)   National Technical Information Service. Vol. AD277-689,
mouse LD50 oral 3gm/kg (3000mg/kg)   Teratology, The International Journal of Abnormal Development. Vol. 21, Pg. 71, 1980.
mouse LD50 unreported 7800mg/kg (7800mg/kg)   Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 30(5), Pg. 59, 1986.
rat LD50 oral 1832mg/kg (1832mg/kg)   Bulletin of Environmental Contamination and Toxicology. Vol. 7, Pg. 19, 1972.