3-(2-{6-[(1E)-(hydroxyimino)methyl]-7-methoxy-2H-1,3-benzodioxol-5-yl}ethyl)-3-methyl-1-(2-phenylethyl)thiourea

• ChemBase ID: 206107
• Molecular Formular: C21H25N3O4S
• Molecular Mass: 415.5059
• Monoisotopic Mass: 415.1565773
• SMILES: c12c(c(c(cc1OCO2)CCN(C(=S)NCCc1ccccc1)C)/C=N/O)OC
• Canonical SMILES: O/N=C/c1c(CCN(C(=S)NCCc2ccccc2)C)cc2c(c1OC)OCO2
• InChI: InChI=1S/C21H25N3O4S/c1-24(21(29)22-10-8-15-6-4-3-5-7-15)11-9-16-12-18-20(28-14-27-18)19(26-2)17(16)13-23-25/h3-7,12-13,25H,8-11,14H2,1-2H3,(H,22,29)/b23-13+
• InChIKey: JZCMZHHYMOUSSK-YDZHTSKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{6-[(1E)-(hydroxyimino)methyl]-7-methoxy-2H-1,3-benzodioxol-5-yl}ethyl)-3-methyl-1-(2-phenylethyl)thiourea
• IUPAC Traditional name: 3-(2-{6-[(1E)-(hydroxyimino)methyl]-7-methoxy-2H-1,3-benzodioxol-5-yl}ethyl)-3-methyl-1-(2-phenylethyl)thiourea

Database IDs

• PubChem SID: 164262017
• PubChem CID: 6876198

CALCULATED PROPERTIES

• Acid pKa: 7.3480396
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.4046564
• LogD (pH = 7.4): 3.0851412
• Log P: 3.410877
• Molar Refractivity: 117.1946 cm^3
• Polarizability: 44.910847 Å^3
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds