3-(butan-2-yl)-1-(2-{6-[(1E)-[(E)-2-{[6-(2-{[(butan-2-yl)carbamothioyl](methyl)amino}ethyl)-4-methoxy-2H-1,3-benzodioxol-5-yl]methylidene}hydrazin-1-ylidene]methyl]-7-methoxy-2H-1,3-benzodioxol-5-yl}ethyl)-1-methylthiourea

• ChemBase ID: 211383
• Molecular Formular: C34H48N6O6S2
• Molecular Mass: 700.91152
• Monoisotopic Mass: 700.30767529
• SMILES: c12c(c(c(cc1OCO2)CCN(C(=S)NC(CC)C)C)/C=N/N=C/c1c(c2c(cc1CCN(C(=S)NC(CC)C)C)OCO2)OC)OC
• Canonical SMILES: CCC(NC(=S)N(CCc1cc2OCOc2c(c1/C=N/N=C/c1c(CCN(C(=S)NC(CC)C)C)cc2c(c1OC)OCO2)OC)C)C
• InChI: InChI=1S/C34H48N6O6S2/c1-9-21(3)37-33(47)39(5)13-11-23-15-27-31(45-19-43-27)29(41-7)25(23)17-35-36-18-26-24(12-14-40(6)34(48)38-22(4)10-2)16-28-32(30(26)42-8)46-20-44-28/h15-18,21-22H,9-14,19-20H2,1-8H3,(H,37,47)(H,38,48)/b35-17+,36-18+
• InChIKey: PLEGRERFFPCAOL-PKRYOZTKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(butan-2-yl)-1-(2-{6-[(1E)-[(E)-2-{[6-(2-{[(butan-2-yl)carbamothioyl](methyl)amino}ethyl)-4-methoxy-2H-1,3-benzodioxol-5-yl]methylidene}hydrazin-1-ylidene]methyl]-7-methoxy-2H-1,3-benzodioxol-5-yl}ethyl)-1-methylthiourea
• IUPAC Traditional name: 1-(2-{7-methoxy-6-[(1E)-[(E)-2-{[4-methoxy-6-(2-{methyl[(sec-butyl)carbamothioyl]amino}ethyl)-2H-1,3-benzodioxol-5-yl]methylidene}hydrazin-1-ylidene]methyl]-2H-1,3-benzodioxol-5-yl}ethyl)-1-methyl-3-(sec-butyl)thiourea

Database IDs

• PubChem SID: 164267293
• PubChem CID: 9684181

CALCULATED PROPERTIES

• Acid pKa: 13.938919
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 5.437098
• LogD (pH = 7.4): 5.4370975
• Log P: 5.4370985
• Molar Refractivity: 197.9076 cm^3
• Polarizability: 75.88939 Å^3
• Polar Surface Area: 110.64 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds