4(5)-IMIDAZOLEDITHIOCARBOXYLIC ACID

The 1H-Imidazole-5-carbodithioicacid, with the CAS registry number 84824-76-0 and EINECS registry number 284-227-2, has the systematic name and IUPAC name of 1H-imidazole-5-carbodithioic acid. It belongs to the following product categories: Imidazol & Benzimidazole; Heterocyclic Compounds. And the molecular formula of the chemical is C₄H₄N₂S₂.

The characteristics of 1H-Imidazole-5-carbodithioicacid are as followings: (1)ACD/LogP: 0.34; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.58; (4)ACD/LogD (pH 7.4): -2.81; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 75.21 Å²; (13)Index of Refraction: 1.736; (14)Molar Refractivity: 39.32 cm³; (15)Molar Volume: 97.9 cm³; (16)Polarizability: 15.59×10^-24cm³; (17)Surface Tension: 87.8 dyne/cm; (18)Density: 1.472 g/cm³; (19)Flash Point: 177 °C; (20)Enthalpy of Vaporization: 59.17 kJ/mol; (21)Boiling Point: 369.1 °C at 760 mmHg; (22)Vapour Pressure: 2.58E-05 mmHg at 25°C.

Uses of 1H-Imidazole-5-carbodithioicacid: It can react with 1-chloromethyl-4-methoxy-benzene to produce 1H-imidazole-4-carbodithioic acid 4-methoxy-benzyl ester. This reaction will need reagent diisopropylethylamine, and the menstruum methanol. The reaction time is 72 hours with temperature of 20°C, and the yield is about 38%.    

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: S=C(S)c1cncn1
(2)InChI: InChI=1/C4H4N2S2/c7-4(8)3-1-5-2-6-3/h1-2H,(H,5,6)(H,7,8)
(3)InChIKey: RAUHREXYGRKIOJ-UHFFFAOYAT