[3-Tert-Butyl-5-[(E)-[(1R,2R)-2-[[(1S)-1-(Dimethylcarbamoyl)-2,2-Dimethyl-Propyl]Carbamothioylamino]Cyclohexyl]Iminomethyl]-4-Hydroxy-Phenyl] 2,2-Dimethylpropanoate
[CAS# 462632-54-8]

Identification

• Name: [3-Tert-Butyl-5-[(E)-[(1R,2R)-2-[[(1S)-1-(Dimethylcarbamoyl)-2,2-Dimethyl-Propyl]Carbamothioylamino]Cyclohexyl]Iminomethyl]-4-Hydroxy-Phenyl] 2,2-Dimethylpropanoate
• Synonyms: 3-[[[ -2-[[[[ -1-[ carbonyl]-2,2-dimethylpropyl]amino]thioxomethyl]amino]cyclohexyl]imino]methyl]-5- -4-hydroxyphenyl2,2-dimethylpropanoate
• Molecular Formula: C₃₁H₅₀N₄O₄S
• Molecular Weight: 574.82
• CAS Registry Number: 462632-54-8
• SMILES: CC(C)(C)c1cc(cc(c1O)C=NC2CCCCC2NC(=S)NC(C(=O)N(C)C)C(C)(C)C)OC(=O)C(C)(C)C
• InChI: 1S/C31H50N4O4S/c1-29(2,3)21-17-20(39-27(38)31(7,8)9)16-19(24(21)36)18-32-22-14-12-13-15-23(22)33-28(40)34-25(30(4,5)6)26(37)35(10)11/h16-18,22-23,25,36H,12-15H2,1-11H3,(H2,33,34,40)/b32-18+/t22-,23-,25-/m1/s1
• InChIKey: BOFCLIFENISFHX-ZIKUWVHDSA-N

Properties

• Density: 1.122g/cm³ (Cal.)
• Boiling point: 666.686°C at 760 mmHg (Cal.)
• Flash point: 356.999°C (Cal.)
• Refractive index: 1.554 (Cal.)