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

• ChemBase ID: 201992
• Molecular Formular: C22H28N4O6S
• Molecular Mass: 476.54592
• Monoisotopic Mass: 476.17295564
• SMILES: C\1(=C\c2c(c3c(cc2CCN(C(=S)NC)C)OCO3)OC)/C(=O)N(C(=O)NC1=O)CCCC
• Canonical SMILES: CCCCN1C(=O)NC(=O)/C(=C\c2c(CCN(C(=S)NC)C)cc3c(c2OC)OCO3)/C1=O
• InChI: InChI=1S/C22H28N4O6S/c1-5-6-8-26-20(28)15(19(27)24-21(26)29)11-14-13(7-9-25(3)22(33)23-2)10-16-18(17(14)30-4)32-12-31-16/h10-11H,5-9,12H2,1-4H3,(H,23,33)(H,24,27,29)/b15-11+
• InChIKey: HLAKFYIOYFPVBN-RVDMUPIBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(6-{[(5E)-1-butyl-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-butyl-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: 164257902
• PubChem CID: 5573982

CALCULATED PROPERTIES

• Acid pKa: 8.084764
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.0323775
• LogD (pH = 7.4): 1.9529339
• Log P: 2.0334933
• Molar Refractivity: 126.2548 cm^3
• Polarizability: 48.4553 Å^3
• Polar Surface Area: 109.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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