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139226-30-5

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Basic Information
CAS No.: 139226-30-5
Name: Darbufelone
Molecular Structure:
Molecular Structure of 139226-30-5 (Darbufelone)
Formula: C18H24N2O2S
Molecular Weight: 332.4604
Synonyms: (Z)-5-(3,5-di-tert-butyl-4-hydroxybenzylidene)-2-iminothiazolidin-4-one
Density: 1.18g/cm3
Boiling Point: 448.6 °C at 760 mmHg
Flash Point: 225.1 °C
PSA: 101.97000
LogP: 4.50150
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Specification

The (Z)-5-(3,5-di-tert-butyl-4-hydroxybenzylidene)-2-iminothiazolidin-4-one, with CAS registry number 139226-30-5, has the systematic name of (5Z)-2-amino-5-[(3,5-di-tert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazol-4(5H)-one. Its molecular weight is 332.4604. And the chemical formula of this chemical is C18H24N2O2S.

Physical properties of (Z)-5-(3,5-di-tert-butyl-4-hydroxybenzylidene)-2-iminothiazolidin-4-one: (1)ACD/LogP: 4.74; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.74; (4)ACD/LogD (pH 7.4): 4.74; (5)ACD/BCF (pH 5.5): 2351.13; (6)ACD/BCF (pH 7.4): 2341.48; (7)ACD/KOC (pH 5.5): 9010.52; (8)ACD/KOC (pH 7.4): 8973.55; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 67.2 Å2; (13)Index of Refraction: 1.589; (14)Molar Refractivity: 94.84 cm3; (15)Molar Volume: 281.4 cm3; (16)Polarizability: 37.59×10-24cm3; (17)Surface Tension: 41 dyne/cm; (18)Density: 1.18 g/cm3; (19)Flash Point: 225.1 °C; (20)Enthalpy of Vaporization: 73.43 kJ/mol; (21)Boiling Point: 448.6 °C at 760 mmHg; (22)Vapour Pressure: 1.16E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2\N=C(/S/C2=C\c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)N
(2)InChI: InChI=1/C18H24N2O2S/c1-17(2,3)11-7-10(8-12(14(11)21)18(4,5)6)9-13-15(22)20-16(19)23-13/h7-9,21H,1-6H3,(H2,19,20,22)/b13-9-
(3)InChIKey: AKTXOQVMWSFEBQ-LCYFTJDEBC
(4)Std. InChI: InChI=1S/C18H24N2O2S/c1-17(2,3)11-7-10(8-12(14(11)21)18(4,5)6)9-13-15(22)20-16(19)23-13/h7-9,21H,1-6H3,(H2,19,20,22)/b13-9-
(5)Std. InChIKey: AKTXOQVMWSFEBQ-LCYFTJDESA-N