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17447-84-6

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Basic Information
CAS No.: 17447-84-6
Name: 9-BENZYL-(9H)-PURINE-6(1H)-THIONE
Article Data: 4
Molecular Structure:
Molecular Structure of 17447-84-6 (9-BENZYL-(9H)-PURINE-6(1H)-THIONE)
Formula: C12H10N4S
Molecular Weight: 242.304
Synonyms: 9H-Purine-6(1H)-thione,9-benzyl- (8CI);9H-Purine-6-thiol, 9-benzyl- (6CI,7CI);NSC 25726;
Density: 1.39 g/cm3
Boiling Point: 490.8 °C at 760 mmHg
Flash Point: 250.6 °C
PSA: 78.59000
LogP: 2.53720
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Specification

This chemical is called 9-Benzyl-9H-Purine-6(1H)-thione, and its CAS registry number is 17447-84-6. With the molecular formula of C12H10N4S, its molecular weight is 242.30.

Other characteristics of the 9-Benzyl-9H-Purine-6(1H)-thione can be summarised as followings: (1)ACD/LogP: 2.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.19; (4)ACD/LogD (pH 7.4): 2.16; (5)ACD/BCF (pH 5.5): 27.08; (6)ACD/BCF (pH 7.4): 24.98; (7)ACD/KOC (pH 5.5): 367.12; (8)ACD/KOC (pH 7.4): 338.67; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 65.51 Å2; (13)Index of Refraction: 1.747; (14)Molar Refractivity: 70.64 cm3; (15)Molar Volume: 173.8 cm3; (16)Polarizability: 28×10-24cm3; (17)Surface Tension: 55.9 dyne/cm; (18)Density: 1.39 g/cm3; (19)Flash Point: 250.6 °C; (20)Enthalpy of Vaporization: 75.74 kJ/mol; (21)Boiling Point: 490.8 °C at 760 mmHg; (22)Vapour Pressure: 8.86E-10 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.SMILES: S=C2/N=C\Nc1n(cnc12)Cc3ccccc3
2.InChI: InChI=1/C12H10N4S/c17-12-10-11(13-7-14-12)16(8-15-10)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H,13,14,17)
3.InChIKey: XLBDEMIFDOANPN-UHFFFAOYAE