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| CAS No.: | 109-46-6 |
|---|---|
| Name: | 1,3-Dibutyl-2-thiourea |
| Molecular Structure: | |
|
|
|
| Formula: | C9H20N2S |
| Molecular Weight: | 188.337 |
| Synonyms: | Accel BUR-F;N,N'-Dibutylthiourea;1,3-Dibutylthiourea;NSC 3735;NSC 4148;Pennzone B;SancelerBUR;1,3-Dibutyl-2-thiourea;Urea,1,3-dibutyl-2-thio- (6CI,8CI);Thiate U;Stannine 5525; |
| EINECS: | 203-674-6 |
| Density: | 0.942 g/cm3 |
| Melting Point: | 63-67 °C |
| Boiling Point: | 251.5 °C at 760 mmHg |
| Flash Point: | 105.9 °C |
| Solubility: | slightly soluble |
| Appearance: | white powder |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22-20/21/22 |
| Safety: | 36/37-36 |
| PSA: | 56.15000 |
| LogP: | 2.83250 |
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sodium trithiocarbonate
- 109-73-9
N-butylamine
A
- 2044-27-1
1-methyl-2-pyridinethione
B
- 109-46-6
1,3-dibutylthiourea
| Conditions | Yield |
|---|---|
| With 2-chloro-1-methyl-pyridinium iodide In dichloromethane for 5h; Heating; | A 90% B 98% |
| Conditions | Yield |
|---|---|
| With PEG-400 In water for 0.00833333h; microwave irradiation; | 96% |
| Conditions | Yield |
|---|---|
| In water at 20℃; for 0.833333h; Solvent; Time; Green chemistry; | 96% |
| In water at 20℃; for 0.833333h; Solvent; Green chemistry; | 96% |
| With carbon tetrabromide In N,N-dimethyl-formamide at 20℃; for 0.3h; Cooling with ice; | 91% |
| With cholin hydroxide at 20℃; Cooling with ice; Ionic liquid; | 76% |
| at 100℃; for 12h; Ionic liquid; Green chemistry; | 75% |
| Conditions | Yield |
|---|---|
| With triethanolamine; triethylamine In N,N-dimethyl-formamide for 2h; Heating; | 78% |
- 80094-32-2
O-isopropyl butylammonium dithiocarbonate
- 109-73-9
N-butylamine
A
- 61613-08-9
O-isopropyl butylthiocarbamate
B
- 109-46-6
1,3-dibutylthiourea
| Conditions | Yield |
|---|---|
| In benzene at 40℃; for 12h; | A 0.58 g B 59.8% |
| In benzene at 40℃; for 12h; Mechanism; Product distribution; Kinetics; thermal effects, ΔH; | A 0.58 g B 59.8% |
| Conditions | Yield |
|---|---|
| In benzene for 6h; Reflux; | 41% |
| Conditions | Yield |
|---|---|
| In ethyl acetate |
| Conditions | Yield |
|---|---|
| In ethanol | |
| In dichloromethane at 0 - 25℃; for 1h; | |
| In ethanol at 20℃; |
- 75-15-0
carbon disulfide
- 109-73-9
N-butylamine
- 1972-28-7
diethylazodicarboxylate
B
- 109-46-6
1,3-dibutylthiourea
C
- 592-82-5
butyl isothiocyanate
| Conditions | Yield |
|---|---|
| Stage #1: carbon disulfide; N-butylamine In water for 0.166667h; Stage #2: diethylazodicarboxylate In water at 20℃; for 0.5h; Solvent; |
| Conditions | Yield |
|---|---|
| at 85 - 90℃; for 2.5h; | 97.2% |
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Consensus Reports
Specification
The 1,3-Dibutyl-2-thiourea, with the CAS registry number 109-46-6, is also known as Urea,1,3-dibutyl-2-thio- (8CI). It belongs to the product categories of Industrial/Fine Chemicals; Organic Building Blocks; Sulfur Compounds; Thioureas. Its EINECS registry number is 203-674-6. This chemical's molecular formula is C9H20N2S and molecular weight is 188.3335. Its IUPAC name is called 1,3-Dibutyl-2-thiourea. What's more, this chemical's classification code is Reproductive Effect. It can be used as vulcanization acclerants of natural rubber, butyl rubber, butylbenzene rubber and neoprene, especially to neoprene at low temperature can promote its rapid vulcanization. Meanwhile, this chemical can also be used as antiozonant of natural rubber, neoprene, butyl rubber and styrenebutadiene rubber.
Physical properties of 1,3-Dibutyl-2-thiourea: (1)ACD/LogP: 2.84; (2)ACD/LogD (pH 5.5): 2.84; (3)ACD/LogD (pH 7.4): 2.84; (4)ACD/BCF (pH 5.5): 85.1; (5)ACD/BCF (pH 7.4): 85.1; (6)ACD/KOC (pH 5.5): 837.62; (7)ACD/KOC (pH 7.4): 837.64; (8)#H bond acceptors: 2; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 6; (11)Index of Refraction: 1.494; (12)Molar Refractivity: 58.22 cm3; (13)Molar Volume: 199.7 cm3; (14)Surface Tension: 37 dyne/cm; (15)Density: 0.942 g/cm3; (16)Flash Point: 105.9 °C; (17)Enthalpy of Vaporization: 48.89 kJ/mol; (18)Boiling Point: 251.5 °C at 760 mmHg; (19)Vapour Pressure: 0.0203 mmHg at 25°C.
Preparation of 1,3-Dibutyl-2-thiourea: this chemical can be prepared by n-butylamine and CS2 which react at 30 °C then heat at 100 °C. Finally, this chemical is obtained through last reaction of decomposition
Uses of 1,3-Dibutyl-2-thiourea: it can be used to produce benzothiazol-2-yl-butyl-amine at temperature of 60 °C. This reaction will need catalyst NiCl2(PEt3)2/NaBH3CN and solvent dimethylformamide with reaction time of 60 hours. The yield is about 85%.
When you are using this chemical, please be cautious about it as the following:
This chemical may cause damage to health. It is harmful by inhalation, in contact with skin and if swallowed. Whenever you will contact it, please wear suitable protective clothing and gloves.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCNC(=S)NCCCC
(2)InChI: InChI=1S/C9H20N2S/c1-3-5-7-10-9(12)11-8-6-4-2/h3-8H2,1-2H3,(H2,10,11,12)
(3)InChIKey: KFFQABQEJATQAT-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) | National Technical Information Service. Vol. AD277-689, | |
| rat | LD50 | oral | 350mg/kg (350mg/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 90, Pg. 260, 1947. |