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189759-00-0

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Basic Information
CAS No.: 189759-00-0
Name: 2-(CYCLOHEXYLTHIO)-PYRIDINE-4-CARBOXAMIDE
Molecular Structure:
Molecular Structure of 189759-00-0 (2-(CYCLOHEXYLTHIO)-PYRIDINE-4-CARBOXAMIDE)
Formula: C12H16N2OS
Molecular Weight: 236.33
Synonyms: 4-Pyridinecarboxamide, 2-(cyclohexylthio)-;
Density: 1.21 g/cm3
Boiling Point: 424.2 °C at 760 mmHg
Flash Point: 210.4 °C
PSA: 82.27000
LogP: 3.48950
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  • 2-(CYCLOHEXYLTHIO)-PYRIDINE-4-CARBOXAMIDE

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    2-(CYCLOHEXYLTHIO)-PYRIDINE-4-CARBOXAMIDE

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Specification

The 2-(Cyclohexylsulfanyl)isonicotinamide, with the CAS registry number 189759-00-0, is also known as 4-Pyridinecarboxamide, 2-(cyclohexylthio)-. This chemical's molecular formula is C12H16N2OS and molecular weight is 236.33. What's more, its systematic name is 2-(Cyclohexylsulfanyl)pyridine-4-carboxamide.

 Physical properties about 2-(Cyclohexylsulfanyl)isonicotinamide are: (1)ACD/LogP: 2.84; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.84; (4)ACD/LogD (pH 7.4): 2.84; (5)ACD/BCF (pH 5.5): 85.39; (6)ACD/BCF (pH 7.4): 85.39; (7)ACD/KOC (pH 5.5): 839.65; (8)ACD/KOC (pH 7.4): 839.7; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 58.5 Å2; (13)Index of Refraction: 1.602; (14)Molar Refractivity: 66.64 cm3; (15)Molar Volume: 194.2 cm3; (16)Polarizability: 26.42×10-24 cm3; (17)Surface Tension: 57 dyne/cm; (18)Density: 1.21 g/cm3; (19)Flash Point: 210.4 °C; (20)Enthalpy of Vaporization: 67.87 kJ/mol; (21)Boiling Point: 424.2 °C at 760 mmHg; (22)Vapour Pressure: 2.1E-07 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(c2ccnc(SC1CCCCC1)c2)N
(2) InChI: InChI=1/C12H16N2OS/c13-12(15)9-6-7-14-11(8-9)16-10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H2,13,15)
(3) InChIKey: KPFHLMXEFYVSGQ-UHFFFAOYAI