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CAS No.: | 28751-69-1 |
---|---|
Name: | 1H-Indazole-3-carbothioamide |
Article Data: | 1 |
Molecular Structure: | |
Formula: | C8H7N3S |
Molecular Weight: | 177.23 |
Synonyms: | 1H-Indazole-3-carboxamide,thio- (8CI); |
Density: | 1.488 g/cm3 |
Melting Point: | 216-217 °C |
Boiling Point: | 352.618 °C at 760 mmHg |
Flash Point: | 167.058 °C |
PSA: | 86.79000 |
LogP: | 1.89740 |
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The 1H-Indazole-3-carbothioamide, with the CAS registry number of 28751-69-1, is also known as 1H-Indazole-3-carboxamide,thio- (8CI). This chemical's molecular formula is C8H7N3S and molecular weight is 177.0. What's more, its systematic name is 1H-Indazole-3-carbimidothioic acid.
Physical properties about the 1H-Indazole-3-carbothioamide are: (1)ACD/LogP: 2.03; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 91.33 Å2; (11)Index of Refraction: 1.773; (12)Molar Refractivity: 49.661 cm3; (13)Molar Volume: 119.132 cm3; (14)Surface Tension: 58.244 dyne/cm; (15)Density: 1.488 g/cm3; (16)Flash Point: 167.058 °C; (17)Enthalpy of Vaporization: 57.388 kJ/mol; (18)Boiling Point: 352.618 °C at 760 mmHg; (19)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: N=C(S)c2nnc1ccccc12
(2) InChI: InChI=1/C8H7N3S/c9-8(12)7-5-3-1-2-4-6(5)10-11-7/h1-4H,(H2,9,12)(H,10,11)
(3) InChIKey: YFXRXRMNOOOQSS-UHFFFAOYAT