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2-Pyridinecarbothioamide

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Name

2-Pyridinecarbothioamide

EINECS 147-856-9
CAS No. 5346-38-3 Density 1.265 g/cm3
PSA 71.00000 LogP 1.41610
Solubility N/A Melting Point 136 °C
Formula C6H6N2S Boiling Point 278.9 °C at 760 mmHg
Molecular Weight 138.193 Flash Point 122.5 °C
Transport Information N/A Appearance N/A
Safety 26-36/37/39 Risk Codes 20/21/22-36/37/38-43-41-37/38-22
Molecular Structure Molecular Structure of 5346-38-3 (PYRIDINE-2-THIOAMIDE) Hazard Symbols HarmfulXn
Synonyms

2-Thiocarbamoylpyridine;2-Thiopicolinamide;NSC 1606;Picolinamide,thio- (6CI,7CI,8CI);Picolinic acid thioamide;Picolinothioamide;Pyridine-2-thioamide;Thio-2-pyridinecarboxamide;Thiopicolinamide;

Article Data 36

2-Pyridinecarbothioamide Specification

The CAS register number of 2-Pyridinecarbothioamide is 5346-38-3. It also can be called as Picolinic acid thioamide and the IUPAC name about this chemical is pyridine-2-carbothioamide. The molecular formula about this chemical is C6H6N2S and the molecular weight is 138.19.

Physical properties about 2-Pyridinecarbothioamide are: (1)ACD/LogP: 1.24; (2)ACD/LogD (pH 5.5): 1.24; (3)ACD/LogD (pH 7.4): 1.24; (4)ACD/BCF (pH 5.5): 5.14; (5)ACD/BCF (pH 7.4): 5.14; (6)ACD/KOC (pH 5.5): 112.27; (7)ACD/KOC (pH 7.4): 112.29; (8)#H bond acceptors: 2; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 48.22 Å2; (12)Index of Refraction: 1.664; (13)Molar Refractivity: 40.53 cm3; (14)Molar Volume: 109.2 cm3; (15)Polarizability: 16.06x10-24cm3; (16)Surface Tension: 71.2 dyne/cm; (17)Density: 1.265 g/cm3; (18)Flash Point: 122.5 °C; (19)Enthalpy of Vaporization: 51.75 kJ/mol; (20)Boiling Point: 278.9 °C at 760 mmHg; (21)Vapour Pressure: 0.00415 mmHg at 25 °C.

Preparation: this chemical can be prepared by pyridine-2-carbonitrile. This reaction will need reagents of Et3N, H2S and solvent of ethanol. The reaction time is 1 hour. The yield is about 50%.

2-Pyridinecarbothioamide can be prepared by pyridine-2-carbonitrile.

Uses of 2-Pyridinecarbothioamide: it can be used to produce C12H8N4S. This reaction is a kind of Condensation and Cyclization. This reaction will need reagents of 2-chloro-1,3-dimethylimidazolinium chloride, DMSO and solvent of CH2Cl2. The reaction time is 66 hours with reaction temperature of 20 °C. The yield is about 93%.

2-Pyridinecarbothioamide can be used to produce C12H8N4S.

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation, in contact with skin and if swallowed. It is irritating to eyes, respiratory system and skin. It may cause damage to health and sensitization by skin contact. There is risk of serious damage to the eyes. If you want to use this chemical, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: S=C(N)c1ncccc1
(2)InChI: InChI=1/C6H6N2S/c7-6(9)5-3-1-2-4-8-5/h1-4H,(H2,7,9)
(3)InChIKey: HYKQYVSNFPWGKQ-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C6H6N2S/c7-6(9)5-3-1-2-4-8-5/h1-4H,(H2,7,9)
(5)Std. InChIKey: HYKQYVSNFPWGKQ-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 1700mg/kg (1700mg/kg)   Journal of Organic Chemistry. Vol. 19, Pg. 753, 1954.

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