4-BENZYL-3-THIOSEMICARBAZIDE

The Hydrazinecarbothioamide,N-(phenylmethyl)- is an organic compound with the formula C₈H₁₁N₃S. The IUPAC name of this chemical is 1-amino-3-benzylthiourea. With the CAS registry number 13431-41-9, it is also named as N-Benzylhydrazinecarbothioamide. Besides, it should be stored in a dark cool and dry place.

Physical properties about Hydrazinecarbothioamide,N-(phenylmethyl)- are: (1)ACD/LogP: 0.96; (2)ACD/LogD (pH 5.5): 0.96; (3)ACD/LogD (pH 7.4): 0.96; (4)ACD/BCF (pH 5.5): 3.14; (5)ACD/BCF (pH 7.4): 3.14; (6)ACD/KOC (pH 5.5): 78.98; (7)ACD/KOC (pH 7.4): 78.86; (8)#H bond acceptors: 3; (9)#H bond donors: 4; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 41.81 Å²; (12)Index of Refraction: 1.644; (13)Molar Refractivity: 53.81 cm³; (14)Molar Volume: 148.5 cm³; (15)Polarizability: 21.33×10^-24cm³; (16)Surface Tension: 61.1 dyne/cm; (17)Density: 1.22 g/cm³; (18)Flash Point: 147.6 °C; (19)Enthalpy of Vaporization: 56.21 kJ/mol; (20)Boiling Point: 320.4 °C at 760 mmHg; (21)Vapour Pressure: 0.000319 mmHg at 25°C.

Preparation: this chemical can be prepared by benzylamine and 4-methyl-4-phenyl-thiosemicarbazide. This reaction will need solvent acetonitrile by heating. The yield is about 50%.

Uses of Hydrazinecarbothioamide,N-(phenylmethyl)-: it can be used to produce acetone-(4-benzyl thiosemicarbazone) by heating. It will need solvent aq. ethanol. The yield is about 82%.

You can still convert the following datas into molecular structure:
(1)SMILES: S=C(NCc1ccccc1)NN
(2)InChI: InChI=1/C8H11N3S/c9-11-8(12)10-6-7-4-2-1-3-5-7/h1-5H,6,9H2,(H2,10,11,12)
(3)InChIKey: ZTRUHAVBRPABTK-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C8H11N3S/c9-11-8(12)10-6-7-4-2-1-3-5-7/h1-5H,6,9H2,(H2,10,11,12)
(5)Std. InChIKey: ZTRUHAVBRPABTK-UHFFFAOYSA-N