1-(2-ETHYLPHENYL)-2-THIOUREA

The Thiourea,N-(2-ethylphenyl)-, with the CAS registry number 22265-77-6, is also known as 1-(2-Ethylphenyl)-2-thiourea. This chemical's molecular formula is C₉H₁₂N₂S and molecular weight is 180.27. What's more, its IUPAC name is (2-Ethylphenyl)thiourea.

Physical properties of Thiourea,N-(2-ethylphenyl)- are: (1)ACD/LogP: 1.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.72; (4)ACD/LogD (pH 7.4): 1.72; (5)ACD/BCF (pH 5.5): 11.98; (6)ACD/BCF (pH 7.4): 11.98; (7)ACD/KOC (pH 5.5): 205.8; (8)ACD/KOC (pH 7.4): 205.8; (9)#H bond acceptors: 2; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 38.57 Å²; (13)Index of Refraction: 1.67; (14)Molar Refractivity: 56.23 cm³; (15)Molar Volume: 150.3 cm³; (16)Polarizability: 22.29×10^-24 cm³; (17)Surface Tension: 59.9 dyne/cm; (18)Density: 1.198 g/cm³; (19)Flash Point: 131.6 °C; (20)Enthalpy of Vaporization: 53.36 kJ/mol; (21)Boiling Point: 294 °C at 760 mmHg; (22)Vapour Pressure: 0.00167 mmHg at 25 °C.

Preparation: this chemical can be prepared by 1-Benzoyl-3-(2-ethylphenyl)-2-thiourea at the temperature of 85-87 °C. This reaction will need reagent 5 percent aq. NaOH with the reaction time of 10 minutes. The yield is about 90%.

Uses of Thiourea,N-(2-ethylphenyl)-: it can be used to produce 1-(2-Ethyl-phenyl)-4,6-dimethyl-1H-pyrimidine-2-thione by heating. It will need reagents conc. hydrochloric acid and pentane-2,4-dione and solvent ethanol with the reaction time of 3 hours. The yield is about 85%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCC1=CC=CC=C1NC(=S)N
(2)InChI: InChI=1S/C9H12N2S/c1-2-7-5-3-4-6-8(7)11-9(10)12/h3-6H,2H2,1H3,(H3,10,11,12)
(3)InChIKey: ISVJHJWDRDOAGH-UHFFFAOYSA-N