3-(butan-2-yl)-1-[2-(6-formyl-7-methoxy-2H-1,3-benzodioxol-5-yl)ethyl]-1-methylthiourea

• ChemBase ID: 199350
• Molecular Formular: C17H24N2O4S
• Molecular Mass: 352.44846
• Monoisotopic Mass: 352.14567826
• SMILES: c12c(c(c(cc1OCO2)CCN(C(=S)NC(CC)C)C)C=O)OC
• Canonical SMILES: CCC(NC(=S)N(CCc1cc2OCOc2c(c1C=O)OC)C)C
• InChI: InChI=1S/C17H24N2O4S/c1-5-11(2)18-17(24)19(3)7-6-12-8-14-16(23-10-22-14)15(21-4)13(12)9-20/h8-9,11H,5-7,10H2,1-4H3,(H,18,24)
• InChIKey: NNRKEKIDBFYMDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(butan-2-yl)-1-[2-(6-formyl-7-methoxy-2H-1,3-benzodioxol-5-yl)ethyl]-1-methylthiourea
• IUPAC Traditional name: 1-[2-(6-formyl-7-methoxy-2H-1,3-benzodioxol-5-yl)ethyl]-1-methyl-3-(sec-butyl)thiourea

Database IDs

• PubChem SID: 164255260
• PubChem CID: 3455890

CALCULATED PROPERTIES

• Acid pKa: 14.239949
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6841679
• LogD (pH = 7.4): 2.6841679
• Log P: 2.684168
• Molar Refractivity: 97.6967 cm^3
• Polarizability: 37.653786 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: CDCL3
• Classification: Derivatives & analogs of Natural Compounds