2-Pyrazinecarbothioamide supplier

Name
PYRAZINE-2-CARBOTHIOAMIDE
EINECS
CAS No. 4604-72-2
Article Data12
CAS DataBase
Density 1.358 g/cm³
Solubility
Melting Point 200 °C
Formula C₅H₅N₃S
Boiling Point 292.9 °C at 760 mmHg
Molecular Weight 139.181
Flash Point 131 °C
Transport Information
Appearance
Safety 26-36/39
Risk Codes 22-41-43
Molecular Structure
Hazard Symbols Xi
Synonyms Pyrazinecarbothioamide(9CI);Pyrazinecarboxamide, thio- (7CI,8CI);2-Pyrazinethiocarboxamide;NSC18377;Pyrazine-2-carbothioamide;Pyrazinecarboxylic acid thioamide;Pyrazinethiocarboxamide;
PSA 83.89000
LogP 0.81110

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,

Product Name

PYRAZINE-2-CARBOTHIOAMIDE

2-Pyrazinecarbothioamide Specification

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