4,4-DIMETHYL-2-IMIDAZOLIDINETHIONE

The 2-Imidazolidinethione,4,4-dimethyl-, with the CAS registry number of 6086-42-6, is also known as 4,4-Dimethyl-2-imidazolidinethione. Its molecular formula is C₅H₁₀N₂S and molecular weight is 130.21. What's more, its IUPAC name is 4,4-Dimethylimidazolidine-2-thione. This chemical's classification code is Drug / Therapeutic Agent.

Physical properties about the 2-Imidazolidinethione,4,4-dimethyl- are: (1)ACD/LogP: 0.37; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.37; (4)ACD/LogD (pH 7.4): 0.37; (5)ACD/BCF (pH 5.5): 1.13; (6)ACD/BCF (pH 7.4): 1.13; (7)ACD/KOC (pH 5.5): 37.99; (8)ACD/KOC (pH 7.4): 38.01; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 38.57 Å²; (13)Index of Refraction: 1.574; (14)Molar Refractivity: 37.56 cm³; (15)Molar Volume: 113.8 cm³; (16)Surface Tension: 48.2 dyne/cm; (17)Density: 1.14 g/cm³; (18)Flash Point: 51.9 °C; (19)Enthalpy of Vaporization: 39.88 kJ/mol; (20)Boiling Point: 162.2 °C at 760 mmHg; (21)Vapour Pressure: 2.19 mmHg at 25 °C.

Uses: it is used to produce other chemicals. For example, it is used to produce C₁₅H₁₈N₂O₂S₂*BrH. This reaction needs solvent Ethanol. The reaction time is 18 h. The yield is about 70 %.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice. In addition, during using it, wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1) SMILES: S=C1NCC(N1)(C)C
(2) InChI: InChI=1/C5H10N2S/c1-5(2)3-6-4(8)7-5/h3H2,1-2H3,(H2,6,7,8)
(3) InChIKey: TXRCQKVSGVJWAW-UHFFFAOYAL

The toxicity data is as follows: 

 

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	400mg/kg (400mg/kg)		European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 17, Pg. 235, 1982.