1-ALLYL-3,3-DIETHYL-2-THIOUREA

The Thiourea,N,N-diethyl-N'-2-propen-1-yl-, with the CAS registry number of 21645-26-1, is also known as 3-Allyl-1,1-diethylthiourea. Its molecular formula is C₈H₁₆N₂S and molecular weight is 172.29. What's more, its IUPAC name is 1,1-Diethyl-3-prop-2-enylthiourea.

Physical properties about the Thiourea,N,N-diethyl-N'-2-propen-1-yl- are: (1)ACD/LogD (pH 5.5): 1.55; (2)ACD/LogD (pH 7.4): 1.55; (3)ACD/BCF (pH 5.5): 8.83; (4)ACD/BCF (pH 7.4): 8.84; (5)ACD/KOC (pH 5.5): 165.54; (6)ACD/KOC (pH 7.4): 165.55; (7)#H bond acceptors: 2; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 38.57 Å²; (11)Index of Refraction: 1.516; (12)Molar Refractivity: 53.44 cm³; (13)Molar Volume: 176.7 cm³; (14)Surface Tension: 38.2 dyne/cm; (15)Density: 0.974 g/cm³; (16)Flash Point: 87 °C; (17)Enthalpy of Vaporization: 45.66 kJ/mol; (18)Boiling Point: 220.2 °C at 760 mmHg; (19)Vapour Pressure: 0.115 mmHg at 25 °C.

Preparation: this chemical can be obtained by 2,3-Diallyl-6,7-dihydro-2H,3H,5H-2al4-thia-2,3,4a,7a-tetraaza-cyclopenta[cd]indene-1,4-dithione and Triethylamine. The reaction needs solvent Benzene. The reaction time is 24 h. The yield is about 50 %.

Uses: it is used to produce other chemicals. For example, it is used to produce Picric acid; compound with (5-Chloromethyl-4,5-dihydro-thiazol-2-yl)-diethyl-amine. This reaction needs solvent Ethanol. The reaction time is 1 h with reaction temperature of 20 °C. The yield is about 89 %.

You can still convert the following datas into molecular structure:
(1) SMILES: S=C(NC\C=C)N(CC)CC
(2) InChI: InChI=1/C8H16N2S/c1-4-7-9-8(11)10(5-2)6-3/h4H,1,5-7H2,2-3H3,(H,9,11)
(3) InChIKey: QADMBPYDNAHONY-UHFFFAOYAY