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| CAS No.: | 13461-16-0 |
|---|---|
| Name: | NNDIMETHYLETHYLENETHIOUREA |
| Article Data: | 1 |
| Molecular Structure: | |
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| Formula: | C5H10N2S |
| Molecular Weight: | 130.214 |
| Synonyms: | 1,3-Dimethyl-1,3-diazolidine-2-thione;1,3-Dimethyl-2-imidazolidinethione;1,3-Dimethylimidazoline-2(3H)-thione;N,N'-Dimethylethylenethiourea;N,N'-Dimethylimidazolidine-2-thione; |
| Density: | 1.17 g/cm3 |
| Melting Point: | 110-112 °C(Solv: water (7732-18-5)) |
| Boiling Point: | 282.6 °C at 760 mmHg |
| Flash Point: | 124.7 °C |
| PSA: | 38.57000 |
| LogP: | 0.02430 |
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Specification
The 1,3-Dimethylimidazolidine-2-thione, with the CAS registry number 13461-16-0, is also called 1,3-Dimethyl-2-imidazolidinethione. And the molecular formula of the chemical is C5H10N2S.
The characteristics of this chemical are as followings: (1)ACD/LogP: -0.05; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.05; (4)ACD/LogD (pH 7.4): -0.05; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 22.42; (8)ACD/KOC (pH 7.4): 22.42; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 38.57 Å2; (13)Index of Refraction: 1.6; (14)Molar Refractivity: 38.02 cm3; (15)Molar Volume: 111 cm3; (16)Polarizability: 15.07×10-24cm3; (17)Surface Tension: 53.1 dyne/cm; (18)Density: 1.17 g/cm3; (19)Flash Point: 124.7 °C; (20)Enthalpy of Vaporization: 52.15 kJ/mol; (21)Boiling Point: 282.6 °C at 760 mmHg; (22)Vapour Pressure: 0.00333 mmHg at 25°C.
Preparation of 1,3-Dimethylimidazolidine-2-thione: This chemical can be prepared by imidazolidine-2-thione and iodomethane. The reaction will need reagent K2CO3, and the menstruum acetonitrile. The reaction time is 4 hour with heating, and the yield is about 72%.
Uses of 1,3-Dimethylimidazolidine-2-thione: It can react to produce 1,3-dimethyl-imidazolidine-2-thione. This reaction will need reagent S8. The reaction time is 12 hour with temperature of 150°C, and the yield is about 90%.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: S=C1N(C)CCN1C
(2)InChI: InChI=1/C5H10N2S/c1-6-3-4-7(2)5(6)8/h3-4H2,1-2H3
(3)InChIKey: FYHIXFCITOCVKH-UHFFFAOYAW
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 175mg/kg (175mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION | Journal of Medicinal Chemistry. Vol. 11, Pg. 214, 1968. |