Thiourea,N-phenyl-N'-2-pyridinyl- (886-60-2)

The 1-Phenyl-3-(2-pyridyl)-2-thiourea, with the cas registry number 886-60-2 and EINECS registry number 212-951-0, is also called 1-Phenyl-3-(2-pyridyl)-2-thiourea. And the molecular formula of the chemical is C₁₂H₁₁N₃S.

The characteristics of this chemical are as followings: (1)ACD/LogP: 0.85; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.84; (4)ACD/LogD (pH 7.4): 0.85; (5)ACD/BCF (pH 5.5): 2.55; (6)ACD/BCF (pH 7.4): 2.59; (7)ACD/KOC (pH 5.5): 67.73; (8)ACD/KOC (pH 7.4): 68.74; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 51.46 Å²; (13)Index of Refraction: 1.761; (14)Molar Refractivity: 70.42 cm³; (15)Molar Volume: 170.9 cm³; (16)Polarizability: 27.91×10^-24cm³; (17)Surface Tension: 73.8 dyne/cm; (18)Density: 1.341 g/cm³; (19)Flash Point: 178.2 °C; (20)Enthalpy of Vaporization: 61.8 kJ/mol; (21)Boiling Point: 371 °C at 760 mmHg; (22)Vapour Pressure: 1.06E-05 mmHg at 25°C.

Preparation of 1-Phenyl-3-(2-pyridyl)-2-thiourea: This chemical can be prepared by pyridin-2-ylamine and isothiocyanatobenzene. The reaction will need menstruum ethanol. The reaction time is 2 hour with the temperature 50 °C, and the yield is about 44%. 

Uses of 1-Phenyl-3-(2-pyridyl)-2-thiourea: It can react with malonic acid to produce 1-phenyl-3-pyridin-2-yl-2-thioxo-dihydro-pyrimidine-4,6-dione. This reaction will need reagent CH₃COCl. The reaction time is 1 hour with temperature of 60-80°C, and the yield is about 72%.   

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: S=C(Nc1ncccc1)Nc2ccccc2
(2)InChI: InChI=1/C12H11N3S/c16-12(14-10-6-2-1-3-7-10)15-11-8-4-5-9-13-11/h1-9H,(H2,13,14,15,16)
(3)InChIKey: JFHXWMRFXORESD-UHFFFAOYAW

The toxicity data is as follows: