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| CAS No.: | 6086-42-6 |
|---|---|
| Name: | 4,4-DIMETHYL-2-IMIDAZOLIDINETHIONE |
| Molecular Structure: | |
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| Formula: | C5H10N2S |
| Molecular Weight: | 130.214 |
| Synonyms: | 4,4-Dimethyl-2-imidazolidinethione; |
| Density: | 1.14 g/cm3 |
| Melting Point: | 120 °C |
| Boiling Point: | 162.2 °C at 760 mmHg |
| Flash Point: | 51.9 °C |
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 56.15000 |
| LogP: | 0.90030 |
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- Total:13 Page 1 of 1 1
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Specification
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 %.
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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.