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| CAS No.: | 68450-42-0 |
|---|---|
| Name: | Pyrazinecarbothioamide, 6-methoxy- (9CI) |
| Molecular Structure: | |
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| Formula: | C6H7N3OS |
| Molecular Weight: | 169.20 |
| Synonyms: | Pyrazinecarbothioamide, 6-methoxy- (9CI);6-Methoxypyrazine-2-carbothioamide; |
| EINECS: | 604-604-1 |
| Density: | 1.338 g/cm3 |
| Melting Point: | 217-218 °C |
| Boiling Point: | 314.4 °C at 760 mmHg |
| Flash Point: | 144 °C |
| PSA: | 93.12000 |
| LogP: | 0.81970 |
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Specification
The 6-Methoxy-2-pyrazinecarbothioamide, with the CAS registry number 68450-42-0, is also known as Pyrazinecarbothioamide, 6-methoxy- (9CI). Its systematic name is 6-Methoxypyrazine-2-carbothioamide. This chemical's molecular formula is C6H7N3OS and molecular weight is 169.20. What's more, it belongs to the product category of Thioamide.
Physical properties of 6-Methoxy-2-pyrazinecarbothioamide are: (1)ACD/LogP: 2.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.18; (4)ACD/LogD (pH 7.4): 2.18; (5)ACD/BCF (pH 5.5): 26.89; (6)ACD/BCF (pH 7.4): 26.88; (7)ACD/KOC (pH 5.5): 367.21; (8)ACD/KOC (pH 7.4): 367.08; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 70.34 Å2; (13)Index of Refraction: 1.635; (14)Molar Refractivity: 45.3 cm3; (15)Molar Volume: 126.4 cm3; (16)Polarizability: 17.95×10-24 cm3; (17)Surface Tension: 71.8 dyne/cm; (18)Density: 1.338 g/cm3; (19)Flash Point: 144 °C; (20)Enthalpy of Vaporization: 55.56 kJ/mol; (21)Boiling Point: 314.4 °C at 760 mmHg; (22)Vapour Pressure: 0.000466 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: S=C(c1nc(OC)cnc1)N
(2)InChI: InChI=1S/C6H7N3OS/c1-10-5-3-8-2-4(9-5)6(7)11/h2-3H,1H3,(H2,7,11)
(3)InChIKey: HETPLKRGKLWGFL-UHFFFAOYSA-N