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CAS No.: | 52494-33-4 |
---|---|
Name: | 5-(2-METHOXY-PHENYLAMINO)-[1,3,4]THIADIAZOLE-2-THIOL |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C9H9N3OS2 |
Molecular Weight: | 239.3173 |
Synonyms: | 5-(2-Methoxyanilino)-1,3,4-thiadiazol-2-ylthiol;5-o-Anisidino-1,3,4-thiadiazole-2-thiol;NSC 246974; |
Density: | 1.46g/cm3 |
Melting Point: | 198 °C(Solv: ethanol (64-17-5)) |
Boiling Point: | 355.4 °C at 760 mmHg |
Flash Point: | 168.7 °C |
PSA: | 110.27000 |
LogP: | 3.02590 |
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The 1,3,4-Thiadiazole-2(3H)-thione,5-[(2-methoxyphenyl)amino]-, with CAS registry number 52494-33-4, has the systematic name of 5-[(2-methoxyphenyl)amino]-1,3,4-thiadiazole-2(3H)-thione. Besides this, it is also called 5-(2-Methoxy-phenylamino)-[1,3,4]thiadiazole-2-thiol. And the chemical formula of this chemical is C9H9N3OS2.
Physical properties of 1,3,4-Thiadiazole-2(3H)-thione,5-[(2-methoxyphenyl)amino]-: (1)ACD/LogP: 1.21; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.84; (4)ACD/LogD (pH 7.4): 0.17; (5)ACD/BCF (pH 5.5): 8.94; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 92.9; (8)ACD/KOC (pH 7.4): 2.02; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 85.46 Å2; (13)Index of Refraction: 1.718; (14)Molar Refractivity: 64.42 cm3; (15)Molar Volume: 163.4 cm3; (16)Polarizability: 25.54×10-24cm3; (17)Surface Tension: 53.2 dyne/cm; (18)Density: 1.46 g/cm3; (19)Flash Point: 168.7 °C; (20)Enthalpy of Vaporization: 60.05 kJ/mol; (21)Boiling Point: 355.4 °C at 760 mmHg; (22)Vapour Pressure: 3.14E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: S=C1S\C(=N/N1)Nc2c(OC)cccc2
(2)InChI: InChI=1/C9H9N3OS2/c1-13-7-5-3-2-4-6(7)10-8-11-12-9(14)15-8/h2-5H,1H3,(H,10,11)(H,12,14)
(3)InChIKey: YSTOHGZAZWZINJ-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C9H9N3OS2/c1-13-7-5-3-2-4-6(7)10-8-11-12-9(14)15-8/h2-5H,1H3,(H,10,11)(H,12,14)
(5)Std. InChIKey: YSTOHGZAZWZINJ-UHFFFAOYSA-N