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36273-89-9

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Basic Information
CAS No.: 36273-89-9
Name: 4-(2-Pyridyl)-3-thiosemicarbazide
Article Data: 10
Molecular Structure:
Molecular Structure of 36273-89-9 (4-(2-Pyridyl)-3-thiosemicarbazide)
Formula: C6H8N4S
Molecular Weight: 168.222
Synonyms: methanone, mercapto(2-pyridinylamino)-, hydrazone, (Z)-;N-pyridin-2-ylcarbamohydrazonothioic acid;N-pyridin-2-ylhydrazinecarbothioamide;
Density: 1.406 g/cm3
Melting Point: 192-194℃
Boiling Point: 317.8 °C at 760 mmHg
Flash Point: 146 °C
PSA: 102.10000
LogP: 1.55340
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Specification

The 4-(2-Pyridyl)thiosemicarbazide, with the CAS registry number 36273-89-9, has the systematic name of N-pyridin-2-ylhydrazinecarbothioamide. It is a kind of organics, and should be stored at cool and dry encironment. And the molecular formula of the chemical is C6H8N4S.

The characteristics of 4-(2-Pyridyl)thiosemicarbazide are as followings: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 11.69; (5)ACD/KOC (pH 7.4): 11.74; (6)#H bond acceptors: 4; (7)#H bond donors: 4; (8)#Freely Rotating Bonds: 1; (9)Polar Surface Area: 95.06 Å2; (10)Index of Refraction: 1.742; (11)Molar Refractivity: 48.37 cm3; (12)Molar Volume: 119.5 cm3; (13)Polarizability: 19.17×10-24cm3; (14)Surface Tension: 85.6 dyne/cm; (15)Density: 1.406 g/cm3; (16)Flash Point: 146 °C; (17)Enthalpy of Vaporization: 55.93 kJ/mol; (18)Boiling Point: 317.8 °C at 760 mmHg; (19)Vapour Pressure: 0.000376 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: S=C(Nc1ccccn1)NN
(2)InChI: InChI=1/C6H8N4S/c7-10-6(11)9-5-3-1-2-4-8-5/h1-4H,7H2,(H2,8,9,10,11)
(3)InChIKey: WRKRKAUFAZVXON-UHFFFAOYAC