3-PHENYL-2-THIOXO-1,2,3,4-TETRAHYDROQUINAZOLIN-4-ONE

The 4(1H)-Quinazolinone,2,3-dihydro-3-phenyl-2-thioxo-, with the CAS registry number 18741-24-7, is also known as 3-Phenyl-(1H,3H)-quinazoline-2-thion-4-one. It belongs to the product category of Quinazolinone. Its EINECS registry number is 242-550-6. This chemical's molecular formula is C₁₄H₁₀N₂OS and molecular weight is 254.31. What's more, its IUPAC name is 3-Phenyl-2-sulfanylidene-1H-quinazolin-4-one. When you are dealing with this chemical, you should be very careful. This chemical is inflammation to the skin, eyes and respiratory system or other mucous membranes.

Physical properties about 4(1H)-Quinazolinone,2,3-dihydro-3-phenyl-2-thioxo-: (1)ACD/LogP: 2.69; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.24; (4)ACD/LogD (pH 7.4): 0.64; (5)ACD/BCF (pH 5.5): 18.11; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 153.98; (8)ACD/KOC (pH 7.4): 3.86; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 55.64 Å²; (13)Index of Refraction: 1.748; (14)Molar Refractivity: 73.43 cm³; (15)Molar Volume: 180.5 cm³; (16)Surface Tension: 75.8 dyne/cm; (17)Density: 1.4 g/cm³; (18)Flash Point: 204.6 °C; (19)Enthalpy of Vaporization: 66.77 kJ/mol; (20)Boiling Point: 414.8 °C at 760 mmHg; (21)Vapour Pressure: 4.34E-07 mmHg at 25 °C; (22)Melting point: 313-314 °C.

Preparation of 4(1H)-Quinazolinone,2,3-dihydro-3-phenyl-2-thioxo-: it can be obtained by Isothiocyanatobenzene and 1H-Benzo[d][1,3]oxazine-2,4-dione. The reaction needs heating for 2 hours. The yield is 80 %.

Uses of 4(1H)-Quinazolinone,2,3-dihydro-3-phenyl-2-thioxo-: it is used to produce other chemicals. For example, it can react with thiourea to get (4-Oxo-3-phenyl-3,4-dihydro-quinazolin-2-yl)-thiourea. The reaction occurs with reagent Mg and solvent Ethanol heating for 6 hours. The yield is 70 %.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2c1c(cccc1)NC(=S)N2c3ccccc3
(2)InChI: InChI=1/C14H10N2OS/c17-13-11-8-4-5-9-12(11)15-14(18)16(13)10-6-2-1-3-7-10/h1-9H,(H,15,18)
(3)InChIKey: CRGOYNYLYMPGKH-UHFFFAOYAW

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	180mg/kg (180mg/kg)		U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#04508,