2-Imidazolidinethione,1,3-dimethyl- (13461-16-0)

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: