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

• ChemBase ID: 201059
• Molecular Formular: C22H28N4O6S
• Molecular Mass: 476.54592
• Monoisotopic Mass: 476.17295564
• SMILES: C1(=Cc2c(c3c(cc2CCNC(=S)NC(CC)C)OCO3)OC)C(=O)N(C(=O)N(C1=O)C)C
• Canonical SMILES: CCC(NC(=S)NCCc1cc2OCOc2c(c1C=C1C(=O)N(C)C(=O)N(C1=O)C)OC)C
• InChI: InChI=1S/C22H28N4O6S/c1-6-12(2)24-21(33)23-8-7-13-9-16-18(32-11-31-16)17(30-5)14(13)10-15-19(27)25(3)22(29)26(4)20(15)28/h9-10,12H,6-8,11H2,1-5H3,(H2,23,24,33)
• InChIKey: XJQKGLQNXVOUMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256969
• PubChem CID: 3252624

CALCULATED PROPERTIES

• Acid pKa: -11.604954
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.0054994
• LogD (pH = 7.4): 2.005499
• Log P: 2.0054996
• Molar Refractivity: 126.0726 cm^3
• Polarizability: 48.45498 Å^3
• Polar Surface Area: 109.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds