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2-Pyrazinecarbothioamide

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Name

2-Pyrazinecarbothioamide

EINECS
CAS No. 4604-72-2 Density 1.358 g/cm3
Solubility Melting Point 200 °C
Formula C5H5N3S Boiling Point 292.9 °C at 760 mmHg
Molecular Weight 139.18 Flash Point 131 °C
Transport Information Appearance
Safety Risk Codes
Molecular Structure Molecular Structure of 4604-72-2 (2-Pyrazinecarbothioamide) Hazard Symbols IrritantXi
Synonyms

Pyrazinecarbothioamide(9CI);Pyrazinecarboxamide, thio- (7CI,8CI);2-Pyrazinethiocarboxamide;NSC18377;Pyrazine-2-carbothioamide;Pyrazinecarboxylic acid thioamide;Pyrazinethiocarboxamide;

 

2-Pyrazinecarbothioamide Specification

The 2-Pyrazinecarbothioamide, with the CAS registry number of 4604-72-2, is also known as Pyrazinecarboxylic acid thioamide. This chemical's molecular formula is C5H5N3S and molecular weight is 139.18. What's more, its IUPAC name is Pyrazine-2-carbothioamide. In addition, it must be stored in airtight containers and placed in a dry, ventilated place. Meanwhile, it should be avoided contact with light.

Physical properties about 2-Pyrazinecarbothioamide are: (1)ACD/LogP: 0.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.9; (4)ACD/LogD (pH 7.4): 0.9; (5)ACD/BCF (pH 5.5): 2.86; (6)ACD/BCF (pH 7.4): 2.86; (7)ACD/KOC (pH 5.5): 73.77; (8)ACD/KOC (pH 7.4): 73.76; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 61.11 Å2; (13)Index of Refraction: 1.677; (14)Molar Refractivity: 38.62 cm3; (15)Molar Volume: 102.4 cm3; (16)Surface Tension: 85.4 dyne/cm; (17)Density: 1.358 g/cm3; (18)Flash Point: 131 °C; (19)Enthalpy of Vaporization: 53.25 kJ/mol; (20)Boiling Point: 292.9 °C at 760 mmHg; (21)Vapour Pressure: 0.00178 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: S=C(N)c1nccnc1
(2) InChI: InChI=1/C5H5N3S/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9)
(3) InChIKey: LIURPUMROGYCLW-UHFFFAOYAG

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 150mg/kg (150mg/kg)   National Technical Information Service. Vol. AD691-490,

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