Diafenthiuron

The IUPAC name of Diafenthiuron is 1-tert-butyl-3-[4-phenoxy-2,6-di(propan-2-yl)phenyl]thiourea. With the CAS registry number 80060-09-9, it is also named as N-(2,6-Bis(1-methylethyl)-4-phenoxyphenyl)-N'-(1,1-dimethylethyl)thiourea. The product's categories are acaricides pesticides & metabolites; alpha sort; insecticides; pesticides; thioureas. It is white crystalline powder which is toxic. When heating it will produce toxic nitrogen oxide and sulfur oxides fumes, so the storage environment should be ventilate, low-temperature and dry. Additionally, it is harmful by inhalation, so people should not breathe dust.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 6.00; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6; (4)ACD/LogD (pH 7.4): 6; (5)ACD/BCF (pH 5.5): 21239.63; (6)ACD/BCF (pH 7.4): 21239.4; (7)ACD/KOC (pH 5.5): 43546.83; (8) ACD/KOC (pH 7.4): 43546.35; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 6; (11)Index of Refraction: 1.582; (12)Molar Refractivity: 120.05 cm³; (13)Molar Volume: 359.5 cm³; (14)Polarizability: 47.59×10^-24 cm³; (15)Surface Tension: 42.1 dyne/cm; (16)Enthalpy of Vaporization: 70.73 kJ/mol; (17)Vapour Pressure: 3.02E-08 mmHg at 25°C; (18)Rotatable Bond Count: 6; (19)Tautomer Count: 3; (20)Exact Mass: 384.223534; (21)MonoIsotopic Mass: 384.223534; (22)Topological Polar Surface Area: 65.4; (23)Heavy Atom Count: 27.

Preparation of Diafenthiuron: The following is the production of 4-phenoxy 2,6-Diisopropyl aniline:



The following is the production of 4-phenoxy 2,6-diisopropyl phenyl isocyanate thiosulfate:



The following is the production of Diafenthiuron:

Uses of Diafenthiuron: It is thiourea insecticide and miticide which is mainly used to prevent and kill the pests and mites in cotton, fruit trees, vegetables, ornamental plants, soybeans and other crops. It also can be used to control the red spider on citrus tree and apple tree, the diamondback moth and other pests of cruciferous vegetables.

People can use the following data to convert to the molecule structure.
1. SMILES:S=C(NC(C)(C)C)Nc2c(cc(Oc1ccccc1)cc2C(C)C)C(C)C
2. InChI:InChI=1/C23H32N2OS/c1-15(2)19-13-18(26-17-11-9-8-10-12-17)14-20(16(3)4)21(19)24-22(27)25-23(5,6)7/h8-16H,1-7H3,(H2,24,25,27)

The following are the toxicity data which has been tested.