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CAS No.: | 534-13-4 |
---|---|
Name: | N,N'-DIMETHYLTHIOUREA |
Article Data: | 31 |
Molecular Structure: | |
Formula: | C3H8N2S |
Molecular Weight: | 104.176 |
Synonyms: | Urea,1,3-dimethyl-2-thio- (6CI,7CI,8CI);1,3-Dimethyl-2-thiourea;1,3-Dimethylthiourea;Dimethylthiocarbamide;N,N'-Dimethylthiourea;NSC 8727;sym-Dimethylthiourea; |
EINECS: | 208-588-2 |
Density: | 1.034 g/cm3 |
Melting Point: | 61-63 °C |
Boiling Point: | 121.561 °C at 760 mmHg |
Flash Point: | 27.319 °C |
Appearance: | off-white crystalline powder |
Hazard Symbols: | T |
Risk Codes: | 25-43 |
Safety: | 36/37-45 |
Transport Information: | UN 2811 6.1/PG 3 |
PSA: | 56.15000 |
LogP: | 0.49190 |
Conditions | Yield |
---|---|
at 0℃; under 375.03 Torr; Addition; solid-gas reaction; | 100% |
Conditions | Yield |
---|---|
In acetonitrile for 4h; Ambient temperature; | 96% |
A
N,N-dimethylthiourea
B
2-mercapto-5-methylbenzimidazole
Conditions | Yield |
---|---|
In 1,4-dioxane for 2h; Heating; | A n/a B 92% |
1-methyl-3-[2-(3-methyl-thioureido)-phenyl]-thiourea
A
N,N-dimethylthiourea
B
Benzimidazol-2-thiol
Conditions | Yield |
---|---|
In 1,4-dioxane for 2h; Heating; | A n/a B 90% |
In 1,4-dioxane for 2h; Heating; Yields of byproduct given; |
A
N,N-dimethylthiourea
B
6-methoxy-1H-benzoimidazole-2-thiol
Conditions | Yield |
---|---|
In 1,4-dioxane for 2h; Heating; | A n/a B 89% |
N1,N3-dimethyl-N1-nitrosothiourea
N,N-dimethylthiourea
Conditions | Yield |
---|---|
With acetic acid In methanol; water at 37℃; for 2.83333h; | 80% |
With acetic acid In methanol; water at 37℃; for 2.83333h; Kinetics; Thermodynamic data; Mechanism; ΔH(act.), ΔS(act.); | 80% |
N,N'-bis<(1H-benzotriazole-1-yl)methyl>thiourea
N,N-dimethylthiourea
Conditions | Yield |
---|---|
With sodium tetrahydroborate In tetrahydrofuran for 4h; Heating; | 75% |
grateloupine
4,5-dihydroxy-1,3-dimethyl-4,5-diphenyltetrahydroimidazole-2-thione
isopropyl alcohol
A
isopropyl 4-(4,6-dimethyl-2-oxo-3a,6a-diphenyl-5-thioxooctahydroimidazo[4,5-d]imidazol-1-yl)-butanoate
B
N,N-dimethylthiourea
C
benzil
Conditions | Yield |
---|---|
With hydrogenchloride; water Reflux; | A 70% B n/a C n/a |
methyl thioisocyanate
A
5,6-dihydro-1,3,5-trimethyl-6-methylimino-1,3,5-triazine-2,4-(1H,3H)-dithione
B
N,N-dimethylthiourea
C
1,3,5-trimethyl-1,3,5-triazine-2,4,6-(1H,3H,5H)-trithione
Conditions | Yield |
---|---|
With water; triethylamine In benzene at 40℃; under 6000480 Torr; for 20h; | A 12% B 4% C 68% |
morpholine
2-thioxo-4-thiazolidinone
N,N'-Dimethylurea
A
2-morpholin-4-yl-2-thiazole-4(5H)-one
B
N,N-dimethylthiourea
Conditions | Yield |
---|---|
With MCM-41 mesoporous silica In ethanol; water at 80 - 90℃; for 14h; Green chemistry; | A n/a B 68% |
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Reported in EPA TSCA Inventory.
The N,N'-Dimethylthiourea, with the CAS registry number 534-13-4, is also known as N,N′-Dimethylthiourea. It belongs to the product categories of API Intermediates; Organic Building Blocks; Sulfur Compounds; Thioureas; Intermediates & Fine Chemicals; Pharmaceuticals. Its EINECS registry number is 208-588-2. This chemical's molecular formula is C3H8N2S and molecular weight is 104.17. What's more, both its IUPAC name and systematic name are the same which is called 1,3-Dimethylthiourea. It should be stored in a cool, dry and well-ventilated place.
Physical properties about N,N'-Dimethylthiourea are: (1)ACD/LogP: -0.346; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.35; (4)ACD/LogD (pH 7.4): -0.35; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 15.44; (8)ACD/KOC (pH 7.4): 15.44; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 56.15 Å2; (13)Index of Refraction: 1.516; (14)Molar Refractivity: 30.427 cm3; (15)Molar Volume: 100.676 cm3; (16)Surface Tension: 40.50 dyne/cm; (17)Density: 1.035 g/cm3; (18)Flash Point: 27.319 °C; (19)Enthalpy of Vaporization: 35.962 kJ/mol; (20)Boiling Point: 121.561 °C at 760 mmHg; (21)Vapour Pressure: 14.50 mmHg at 25 °C.
Preparation of N,N'-Dimethylthiourea: this chemical can be prepared by Isothiocyanatomethane with Methylamine. This response type is addition solid-gas reaction. It needs temperature of 0 °C. The yield is 100 %.
Uses of N,N'-Dimethylthiourea: (1) it is used as intermediate in the preparation of arginine derivatives; (2) it is used to produce other chemicals. For example, it can react with Methyl-phenyl-malonyl chloride to get 1,3,5-Trimethyl-5-phenyl-2-thio-barbituric acid. The reaction occurs with reagent triethylamine and other condition of heating for 2 hours. The yield is 70 %.
When you are dealing with this chemical, you should be very careful. This chemical may cause damage to health at low levels. It is toxic if swallowed and may cause sensitisation by skin contacting. Therefore, you should wear suitable protective clothing and gloves. In case of accident or if you feel unwell seek medical advice immediately.
You can still convert the following datas into molecular structure:
(1) SMILES: S=C(NC)NC
(2) InChI: InChI=1S/C3H8N2S/c1-4-3(6)5-2/h1-2H3,(H2,4,5,6)
(3) InChIKey: VLCDUOXHFNUCKK-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LDLo | intraperitoneal | 500mg/kg (500mg/kg) | Free Radical Biology and Medicine. Vol. 20, Pg. 421, 1996. | |
mouse | LDLo | oral | 500mg/kg (500mg/kg) | Teratology, The International Journal of Abnormal Development. Vol. 23, Pg. 335, 1981. |