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

• ChemBase ID: 199274
• Molecular Formular: C14H19N3O4S
• Molecular Mass: 325.38336
• Monoisotopic Mass: 325.1096271
• SMILES: c12c(c(c(cc1OCO2)CCN(C(=S)NC)C)/C=N/O)OC
• Canonical SMILES: O/N=C/c1c(CCN(C(=S)NC)C)cc2c(c1OC)OCO2
• InChI: InChI=1S/C14H19N3O4S/c1-15-14(22)17(2)5-4-9-6-11-13(21-8-20-11)12(19-3)10(9)7-16-18/h6-7,18H,4-5,8H2,1-3H3,(H,15,22)/b16-7+
• InChIKey: JFPYRAXHURYBKX-FRKPEAEDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255184
• PubChem CID: 6874118

CALCULATED PROPERTIES

• Acid pKa: 7.3480396
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3914975
• LogD (pH = 7.4): 1.0720068
• Log P: 1.3977426
• Molar Refractivity: 87.827 cm^3
• Polarizability: 33.50302 Å^3
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds