4-Isothiocyanatobenzene-1-sulfonamide

The IUPAC name of 4-Isothiocyanatobenzene-1-sulfonamide is 4-isothiocyanatobenzenesulfonamide. With the CAS registry number 51908-29-3, it is also named as Benzenesulfonamide,4-isothiocyanato-. In addition, the product's molecular formula is C₇H₆N₂O₂S₂ and molecular weight is 214.26.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.81; (4)ACD/LogD (pH 7.4): 1.81; (5)ACD/BCF (pH 5.5): 13.96; (6)ACD/BCF (pH 7.4): 13.9; (7)ACD/KOC (pH 5.5): 229.67; (8)ACD/KOC (pH 7.4): 228.75; (9)H bond acceptors: 4; (10)H bond donors: 2; (11)Freely Rotating Bonds: 2; (12)Index of Refraction: 1.659; (13)Molar Refractivity: 54.3 cm³; (14)Molar Volume: 147.2 cm³; (15)Surface Tension: 58.2 dyne/cm; (16)Density: 1.45 g/cm³; (17)Flash Point: 206.7 °C; (18)Melting point: 208-212 °C; (19)Enthalpy of Vaporization: 67.17 kJ/mol; (20)Boiling Point: 418.2 °C at 760 mmHg; (21)Vapour Pressure: 3.35E-07 mmHg at 25 °C.

Use of 4-Isothiocyanatobenzene-1-sulfonamide: it can reacts with Tetraphenyloxalamidin to get 4-(3-phenyl-4,5-bis-phenylimino-2-thioxo-imidazolidin-1-yl)-benzenesulfonamide.



This reaction needs condition of heating. The reaction time is 1 hour. The yield is 72 %.

When you are using this chemical, please be cautious about it as the following: 4-Isothiocyanatobenzene-1-sulfonamide is harmful by inhalation, in contact with skin and if swallowed and irritating to eyes, respiratory system and skin. Please wear suitable protective clothing, gloves and eye/face protection when use it. Moreover, in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

People can use the following data to convert to the molecule structure.
SMILES:O=S(=O)(N)c1ccc(/N=C=S)cc1
InChI:InChI=1/C7H6N2O2S2/c8-13(10,11)7-3-1-6(2-4-7)9-5-12/h1-4H,(H2,8,10,11)
InChIKey:IMDUFDNFSJWYQT-UHFFFAOYAU
Std. InChI:InChI=1S/C7H6N2O2S2/c8-13(10,11)7-3-1-6(2-4-7)9-5-12/h1-4H,(H2,8,10,11)
Std. InChIKey:IMDUFDNFSJWYQT-UHFFFAOYSA-N