Products Categories
CAS No.: | 118526-00-4 |
---|---|
Name: | THIOUREA |
Molecular Structure: | |
Formula: | C28H21ClN4O2S |
Molecular Weight: | 513.019 |
Synonyms: | N-(4-Chlorophenyl)-N'-(4-(4-oxo-2-(phenoxymethyl)-3(4H)-quinazolinyl)phenyl)thiourea; |
Density: | 1.32 g/cm3 |
Melting Point: | 178 °C(Solv: ethanol (64-17-5)) |
Boiling Point: | 692 °C at 760 mmHg |
Flash Point: | 372.3 °C |
PSA: | 100.27000 |
LogP: | 6.57300 |
The CAS registry number of Thiourea,N-(4-chlorophenyl)-N'-[4-[4-oxo-2-(phenoxymethyl)-3(4H)-quinazolinyl]phenyl]- is 118526-00-4. The IUPAC name is 1-(4-chlorophenyl)-3-[4-[4-oxo-2-(phenoxymethyl)quinazolin-3-yl]phenyl] thiourea. In addition, the molecular formula is C28H21ClN4O2S and the molecular weight is 513.01. What's more, it should be stored in sealed container, and put in a cool and dry place.
Physical properties about this chemical are: (1)ACD/LogP: 4.77; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 4.77; (4)ACD/LogD (pH 7.4): 4.77; (5)ACD/BCF (pH 5.5): 2471.47; (6)ACD/BCF (pH 7.4): 2471.34; (7)ACD/KOC (pH 5.5): 9338.26; (8)ACD/KOC (pH 7.4): 9337.78; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 80.47 Å2; (13)Index of Refraction: 1.679; (14)Molar Refractivity: 146.13 cm3; (15)Molar Volume: 386.8 cm3; (16)Polarizability: 57.93 ×10-24cm3; (17)Surface Tension: 51.6 dyne/cm; (18)Density: 1.32 g/cm3; (19)Flash Point: 372.3 °C; (20)Enthalpy of Vaporization: 101.4 kJ/mol; (21)Boiling Point: 692 °C at 760 mmHg; (22)Vapour Pressure: 5.33E-19 mmHg at 25°C.
Preparation of Thiourea,N-(4-chlorophenyl)-N'-[4-[4-oxo-2-(phenoxymethyl)-3(4H)-quinazolinyl]phenyl]-: it can be prepared by 1-chloro-4-isothiocyanato-benzene and 2-phenoxymethyl-3-(p-aminophenyl)-4(3H)-quinazolone. This reaction will need solvent benzene. The reaction time is 4 hours by heating. The yield is about 53%.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1ccc(cc1)NC(=S)Nc5ccc(N/2C(=O)c4c(\N=C\2COc3ccccc3)cccc4)cc5
(2)InChI: InChI=1/C28H21ClN4O2S/c29-19-10-12-20(13-11-19)30-28(36)31-21-14-16-22(17-15-21)33-26(18-35-23-6-2-1-3-7-23)32-25-9-5-4-8-24(25)27(33)34/h1-17H,18H2,(H2,30,31,36)
(3)InChIKey: AOZLUQVQJMSRIL-UHFFFAOYAJ
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | 600mg/kg (600mg/kg) | Journal of the Indian Chemical Society. Vol. 65, Pg. 362, 1988. |