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| CAS No.: | 105-55-5 |
|---|---|
| Name: | N,N'-Diethylthiourea |
| Article Data: | 17 |
| Cas Database | |
| Molecular Structure: | |
|
|
|
| Formula: | C5H12N2S |
| Molecular Weight: | 132.23 |
| Synonyms: | Urea,1,3-diethyl-2-thio- (6CI,8CI);1,3-Diethyl-2-thiourea;1,3-Diethylthiourea;Accel EUR;N,N'-Diethylthiocarbamide;NSC 3507;NoccelerEUR;Pennzone E;Thiate H;U 15030; |
| EINECS: | 203-308-5 |
| Density: | 0.989 g/cm3 |
| Melting Point: | 76-78 °C(lit.) |
| Boiling Point: | 169.2 °C at 760 mmHg |
| Flash Point: | 56.2 °C |
| Solubility: | 38 g/L (20 °C) in water |
| Appearance: | white to buff-coloured solid |
| Hazard Symbols: |
 Xn, T
|
| Risk Codes: | 22-40-45-20/21/22 |
| Safety: | 45-36/37-53 |
| PSA: | 56.15000 |
| LogP: | 1.27210 |
- 105558-26-7b-D-Glucopyranoside, (3b,12b,20Z)-12-hydroxydammara-20(22),24-dien-3-yl
- 105560-93-82-Oxiranecarboxylicacid, 3-(4-methoxyphenyl)-, methyl ester, (2R,3S)-
- 105-56-6Ethyl cyanoacetate
- 10557-21-81,2-Propanedione,1-(4-chlorophenyl)-
- 10557-44-53-Hexene, 2,5-dimethyl-, (Z)-
- 105-57-7Ethane, 1,1-diethoxy-
- 10557-74-1Isoxazole,3-bromo-5-phenyl-
- 10557-85-4Isoxazole,4-iodo-3,5-dimethyl-
- 105580-47-0Clevidipine intermediate
- 10558-25-54-Bromo-3,5-dimethylisoxazole
| Conditions | Yield |
|---|---|
| With water; triethylamine In 1,4-dioxane at 20℃; for 0.166667h; | 99% |
| In pyridine; water at 60℃; for 48h; Condensation; | 74% |
| With hydrogen sulfide |
| Conditions | Yield |
|---|---|
| In water at 20℃; for 0.166667h; Green chemistry; | 99% |
| In water at 20℃; for 0.166667h; Green chemistry; | 99% |
| Conditions | Yield |
|---|---|
| With PEG-400 In water for 0.00833333h; microwave irradiation; | 96% |
- 17303-54-7
ureidoacetylaminoethanoic acid
- 924851-22-9
4,5-dihydroxy-1,3-diethyl-4,5-diphenylimidazolidine-2-thione
- 67-63-0
isopropyl alcohol
A
- 1350618-34-6
1,3-diethyl-5,5-diphenyl-2-thioxoimidazolidin-4-one
B
- 1350618-33-5
isopropyl [2-(4,6-diethyl-2-oxo-3a,6a-diphenyl-5-thioxooctahydroimidazo[4,5-d]imidazol-1-yl)-1-oxoethylamino]acetate
C
- 134-81-6
benzil
D
- 105-55-5
N,N'-diethylthiourea
| Conditions | Yield |
|---|---|
| With hydrogenchloride; water Reflux; | A n/a B 77% C n/a D n/a |
- 542-85-8
Ethyl isothiocyanate
- 100-65-2
N-Phenylhydroxylamine
A
- 2741-06-2
1-ethyl-3-phenylthiourea
B
- 105-55-5
N,N'-diethylthiourea
| Conditions | Yield |
|---|---|
| Stage #1: Ethyl isothiocyanate; N-Phenylhydroxylamine With magnesium oxide In acetone at 20℃; for 0.166667h; Stage #2: for 0.0666667h; Microwave irradiation; neat (no solvent); | A 76% B 12% |
- 67-56-1
methanol
- 462-60-2
N-carbamoylglycine
- 924851-22-9
4,5-dihydroxy-1,3-diethyl-4,5-diphenylimidazolidine-2-thione
A
- 1350618-24-4
methyl (4,6-diethyl-2-oxo-3a,6a-diphenyl-5-thioxooctahydroimidazo[4,5-d]imidazol-1-yl)acetate
B
- 134-81-6
benzil
C
- 105-55-5
N,N'-diethylthiourea
| Conditions | Yield |
|---|---|
| With hydrogenchloride; water Reflux; | A 73% B n/a C n/a |
- 593-77-1
N-Methylhydroxylamine
- 542-85-8
Ethyl isothiocyanate
A
- 10220-04-9
3-ethyl-1-methylthiourea
B
- 105-55-5
N,N'-diethylthiourea
| Conditions | Yield |
|---|---|
| Stage #1: N-Methylhydroxylamine; Ethyl isothiocyanate With magnesium oxide In acetone at 20℃; for 0.166667h; Stage #2: for 0.0583333h; Microwave irradiation; neat (no solvent); | A 71% B 13% |
- 462-60-2
N-carbamoylglycine
- 924851-22-9
4,5-dihydroxy-1,3-diethyl-4,5-diphenylimidazolidine-2-thione
- 67-63-0
isopropyl alcohol
A
- 461-72-3
2,4-imidazolidinedione
B
- 1350618-34-6
1,3-diethyl-5,5-diphenyl-2-thioxoimidazolidin-4-one
C
- 1350618-30-2
isopropyl (4,6-diethyl-2-oxo-3a,6a-diphenyl-5-thioxooctahydroimidazo[4,5-d]imidazol-1-yl)acetate
D
- 134-81-6
benzil
E
- 105-55-5
N,N'-diethylthiourea
| Conditions | Yield |
|---|---|
| With hydrogenchloride; water Reflux; | A n/a B n/a C 69% D n/a E n/a |
- 2609-10-1
grateloupine
- 924851-22-9
4,5-dihydroxy-1,3-diethyl-4,5-diphenylimidazolidine-2-thione
- 67-63-0
isopropyl alcohol
A
- 1350618-34-6
1,3-diethyl-5,5-diphenyl-2-thioxoimidazolidin-4-one
B
- 1350618-32-4
isopropyl 4-(4,6-diethyl-2-oxo-3a,6a-diphenyl-5-thioxooctahydroimidazo[4,5-d]imidazol-1-yl)butanoate
C
- 134-81-6
benzil
D
- 105-55-5
N,N'-diethylthiourea
| Conditions | Yield |
|---|---|
| With hydrogenchloride; water Reflux; | A n/a B 67% C n/a D n/a |
- 462-88-4
N-carbamoyl-β-alanine
- 924851-22-9
4,5-dihydroxy-1,3-diethyl-4,5-diphenylimidazolidine-2-thione
- 67-63-0
isopropyl alcohol
A
- 1350618-34-6
1,3-diethyl-5,5-diphenyl-2-thioxoimidazolidin-4-one
B
- 1350618-31-3
isopropyl 3-(4,6-diethyl-2-oxo-3a,6a-diphenyl-5-thioxooctahydroimidazo[4,5-d]imidazol-1-yl)propanoate
C
- 134-81-6
benzil
D
- 105-55-5
N,N'-diethylthiourea
| Conditions | Yield |
|---|---|
| With hydrogenchloride; water Reflux; | A n/a B 66% C n/a D n/a |
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Consensus Reports
NCI Carcinogenesis Bioassay (feed); Clear Evidence: rat NCITR* National Cancer Institute Carcinogenesis Technical Report Series. (Bethesda, MD 20014) No. NCI-CG-TR-149 ,1979. ; No Evidence: mouse NCITR* National Cancer Institute Carcinogenesis Technical Report Series. (Bethesda, MD 20014) No. NCI-CG-TR-149 ,1979. . Reported in EPA TSCA Inventory. EPA Genetic Toxicology Program.
Specification
The CAS registry number of N,N'-Diethylthiourea is 105-55-5. Its EINECS registry number is 203-308-5. The IUPAC name is 1,3-diethylthiourea. In addition, the molecular formula is C5H12N2S and the molecular weight is 132.23. What's more, it is a kind of white to buff-coloured solid and belongs to the classes of Industrial/Fine Chemicals; Thioureas. It is used as accelerating agents, vulcanization surfactants and corrosion inhibitors.
Physical properties about this chemical are: (1)ACD/LogP: 0.72; (2)ACD/LogD (pH 5.5): 0.72; (3)ACD/LogD (pH 7.4): 0.72; (4)ACD/BCF (pH 5.5): 2.06; (5)ACD/BCF (pH 7.4): 2.06; (6)ACD/KOC (pH 5.5): 58.45; (7)ACD/KOC (pH 7.4): 58.46; (8)#H bond acceptors: 2; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 38.57 Å2; (12)Index of Refraction: 1.505; (13)Molar Refractivity: 39.69 cm3; (14)Molar Volume: 133.6 cm3; (15)Polarizability: 15.73 ×10-24cm3; (16)Surface Tension: 38.7 dyne/cm; (17)Density: 0.989 g/cm3; (18)Flash Point: 56.2 °C; (19)Enthalpy of Vaporization: 40.57 kJ/mol; (20)Boiling Point: 169.2 °C at 760 mmHg; (21)Vapour Pressure: 1.56 mmHg at 25°C.
Preparation of N,N'-Diethylthiourea: it can be prepared by ethylamine and carbon disulfide. Add ethylamine into reactor at first. Then heat it to 35-40 °C with stirring. Next, add the carbon disulfide into the reactor in 40-45 minutes with stirring. Then heat it to 95 °C and react for 3 hours. And then after a series of cooling, filtration, washing and drying you can get the desired product.
Uses of N,N'-Diethylthiourea: it can be used to get diethylcarbodiimide. This reaction will need reagents HgO and CaCl2 and solvent CH2Cl2. The reaction time is 90 minutes. And the yield is about 45%.
When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation, in contact with skin and if swallowed. It may cause cancer. There is limited evidence of a carcinogenic effect. You should avoid exposure - obtain special instruction before use. During using it, wear suitable protective clothing and gloves. And in case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.).
You can still convert the following datas into molecular structure:
(1)SMILES: S=C(NCC)NCC
(2)InChI: InChI=1/C5H12N2S/c1-3-6-5(8)7-4-2/h3-4H2,1-2H3,(H2,6,7,8)
(3)InChIKey: FLVIGYVXZHLUHP-UHFFFAOYAN
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 500mg/kg (500mg/kg) | National Technical Information Service. Vol. AD277-689, | |
| mouse | LDLo | oral | 62mg/kg (62mg/kg) | Archives of Environmental Contamination and Toxicology. Vol. 14, Pg. 111, 1985. | |
| rat | LD50 | oral | 316mg/kg (316mg/kg) | Progress Report for Contract No. NIH-NCI-E-C-72-3252, Submitted to the National Cancer Institute by Litton Bionetics, Inc. Vol. NCI-E-C-72-3252, Pg. 1973, |