Name: PYRIDINE-2-THIOAMIDE
SKU: 5346-38-3

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Basic Information

Molecular Structure:
CAS No.:	5346-38-3
Name:	PYRIDINE-2-THIOAMIDE
Article Data:	36

Formula:	C₆H₆N₂S
Molecular Weight:	138.193
Synonyms:	2-Thiocarbamoylpyridine;2-Thiopicolinamide;NSC 1606;Picolinamide,thio- (6CI,7CI,8CI);Picolinic acid thioamide;Picolinothioamide;Pyridine-2-thioamide;Thio-2-pyridinecarboxamide;Thiopicolinamide;
EINECS:	147-856-9
Density:	1.265 g/cm³
Melting Point:	136 °C
Boiling Point:	278.9 °C at 760 mmHg
Flash Point:	122.5 °C
Hazard Symbols:	Xn
Risk Codes:	20/21/22-36/37/38-43-41-37/38-22
Safety:	26-36/37/39
PSA:	71.00000
LogP:	1.41610

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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.