1-[2-(6-{[(5E)-1-hexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-7-methoxy-2H-1,3-benzodioxol-5-yl)ethyl]-1,3-dimethylthiourea

• ChemBase ID: 200673
• Molecular Formular: C24H32N4O6S
• Molecular Mass: 504.59908
• Monoisotopic Mass: 504.20425576
• SMILES: C\1(=C\c2c(c3c(cc2CCN(C(=S)NC)C)OCO3)OC)/C(=O)N(C(=O)NC1=O)CCCCCC
• Canonical SMILES: CCCCCCN1C(=O)NC(=O)/C(=C\c2c(CCN(C(=S)NC)C)cc3c(c2OC)OCO3)/C1=O
• InChI: InChI=1S/C24H32N4O6S/c1-5-6-7-8-10-28-22(30)17(21(29)26-23(28)31)13-16-15(9-11-27(3)24(35)25-2)12-18-20(19(16)32-4)34-14-33-18/h12-13H,5-11,14H2,1-4H3,(H,25,35)(H,26,29,31)/b17-13+
• InChIKey: GANKUEULAREJQJ-GHRIWEEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(6-{[(5E)-1-hexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-7-methoxy-2H-1,3-benzodioxol-5-yl)ethyl]-1,3-dimethylthiourea
• IUPAC Traditional name: 1-[2-(6-{[(5E)-1-hexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-7-methoxy-2H-1,3-benzodioxol-5-yl)ethyl]-1,3-dimethylthiourea

Database IDs

• PubChem SID: 164256583
• PubChem CID: 5851715

CALCULATED PROPERTIES

• Acid pKa: 8.084764
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.921515
• LogD (pH = 7.4): 2.842071
• Log P: 2.9226305
• Molar Refractivity: 135.4568 cm^3
• Polarizability: 52.122845 Å^3
• Polar Surface Area: 109.44 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds