N-{2-(3,4-Dimethylbenzyl)-3-[(2,2-Dimethylpropanoyl)Oxy]Propyl}-N'-{4-[(Methylsulfonyl)Amino]Benzyl}Carbamimidothioic Acid
[CAS# 401572-96-1]

Identification

• Name: N-{2-(3,4-Dimethylbenzyl)-3-[(2,2-Dimethylpropanoyl)Oxy]Propyl}-N'-{4-[(Methylsulfonyl)Amino]Benzyl}Carbamimidothioic Acid
• Synonyms: 2,2-Dimethyl-propionic acid 2-(3,4-dimethyl-benzyl)-3-[3-(4-methanesulfonylamino-benzyl)-thioureido]-propyl ester; JYL-827
• Molecular Formula: C₂₆H₃₇N₃O₄S₂
• Molecular Weight: 519.72
• CAS Registry Number: 401572-96-1
• SMILES: CC1=C(C=C(C=C1)CC(CN/C(=N/CC2=CC=C(C=C2)NS(=O)(=O)C)/S)COC(=O)C(C)(C)C)C
• InChI: 1S/C26H37N3O4S2/c1-18-7-8-21(13-19(18)2)14-22(17-33-24(30)26(3,4)5)16-28-25(34)27-15-20-9-11-23(12-10-20)29-35(6,31)32/h7-13,22,29H,14-17H2,1-6H3,(H2,27,28,34)
• InChIKey: BYFLNNAMRBCAOL-UHFFFAOYSA-N

Properties

• Density: 1.2±0.1g/cm³ (Cal.)
• Boiling point: 649.7±65.0°C at 760 mmHg (Cal.)
• Flash point: 346.7±34.3°C (Cal.)
• Refractive index: 1.573 (Cal.)