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This chemical is called 2(1H)-Pyrimidinethione,4-methyl-, and its IUPAC name is 6-methyl-1H-pyrimidine-2-thione. With the molecular formula of C5H6N2S, its molecular weight is 126.17954. The CAS registry number of this chemical is 35071-17-1. Additionally, its classification codes are Agricultural Chemical; Nematocide.
Other characteristics of the 2(1H)-Pyrimidinethione,4-methyl- can be summarised as followings: (1)ACD/LogP: -0.52; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.3; (4)ACD/LogD (pH 7.4): -2.81; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 47.69 Å2; (13)Index of Refraction: 1.634; (14)Molar Refractivity: 36.28 cm3; (15)Molar Volume: 101.3 cm3; (16)Polarizability: 14.38×10-24cm3; (17)Surface Tension: 39 dyne/cm; (18)Density: 1.24 g/cm3; (19)Flash Point: 75.8 °C; (20)Enthalpy of Vaporization: 43.79 kJ/mol; (21)Boiling Point: 201.7 °C at 760 mmHg; (22)Vapour Pressure: 0.304 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: S=C1/N=C\C=C(/N1)C
2.InChI: InChI=1/C5H6N2S/c1-4-2-3-6-5(8)7-4/h2-3H,1H3,(H,6,7,8)
3.InChIKey: BVPHXTUEZOQIBS-UHFFFAOYAN
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intramuscular | > 500mg/kg (500mg/kg) | Fiziologicheski Aktivnye Veshchestva. Physiologically Active Substances. Vol. 18, Pg. 75, 1986. |