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

• ChemBase ID: 198517
• Molecular Formular: C25H32N4O6S
• Molecular Mass: 516.60978
• Monoisotopic Mass: 516.20425576
• SMILES: C1(=Cc2c(c3c(cc2CCN(C(=S)NC2CCCCC2)C)OCO3)OC)C(=O)N(C(=O)N(C1=O)C)C
• Canonical SMILES: COc1c(C=C2C(=O)N(C)C(=O)N(C2=O)C)c(CCN(C(=S)NC2CCCCC2)C)cc2c1OCO2
• InChI: InChI=1S/C25H32N4O6S/c1-27(24(36)26-16-8-6-5-7-9-16)11-10-15-12-19-21(35-14-34-19)20(33-4)17(15)13-18-22(30)28(2)25(32)29(3)23(18)31/h12-13,16H,5-11,14H2,1-4H3,(H,26,36)
• InChIKey: DIGJKPFAVITJTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254427
• PubChem CID: 1802594

CALCULATED PROPERTIES

• Acid pKa: 14.232871
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.7325406
• LogD (pH = 7.4): 2.7325406
• Log P: 2.7325408
• Molar Refractivity: 138.2921 cm^3
• Polarizability: 53.23873 Å^3
• Polar Surface Area: 100.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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