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| CAS No.: | 4604-72-2 |
|---|---|
| Name: | PYRAZINE-2-CARBOTHIOAMIDE |
| Article Data: | 12 |
| Molecular Structure: | |
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| Formula: | C5H5N3S |
| Molecular Weight: | 139.181 |
| Synonyms: | Pyrazinecarbothioamide(9CI);Pyrazinecarboxamide, thio- (7CI,8CI);2-Pyrazinethiocarboxamide;NSC18377;Pyrazine-2-carbothioamide;Pyrazinecarboxylic acid thioamide;Pyrazinethiocarboxamide; |
| Density: | 1.358 g/cm3 |
| Melting Point: | 200 °C |
| Boiling Point: | 292.9 °C at 760 mmHg |
| Flash Point: | 131 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 22-41-43 |
| Safety: | 26-36/39 |
| PSA: | 83.89000 |
| LogP: | 0.81110 |
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- Total:22 Page 1 of 1 1
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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, |