1-[2-(6-methanehydrazonoyl-7-methoxy-2H-1,3-benzodioxol-5-yl)ethyl]-1,3-dimethylthiourea

• ChemBase ID: 201207
• Molecular Formular: C14H20N4O3S
• Molecular Mass: 324.3986
• Monoisotopic Mass: 324.12561152
• SMILES: c12c(c(c(cc1OCO2)CCN(C(=S)NC)C)/C=N/N)OC
• Canonical SMILES: N/N=C/c1c(CCN(C(=S)NC)C)cc2c(c1OC)OCO2
• InChI: InChI=1S/C14H20N4O3S/c1-16-14(22)18(2)5-4-9-6-11-13(21-8-20-11)12(19-3)10(9)7-17-15/h6-7H,4-5,8,15H2,1-3H3,(H,16,22)/b17-7+
• InChIKey: SNBSMWVYYMUOCP-REZTVBANSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(6-methanehydrazonoyl-7-methoxy-2H-1,3-benzodioxol-5-yl)ethyl]-1,3-dimethylthiourea
• IUPAC Traditional name: 1-[2-(6-methanehydrazonoyl-7-methoxy-2H-1,3-benzodioxol-5-yl)ethyl]-1,3-dimethylthiourea

Database IDs

• PubChem SID: 164257117
• PubChem CID: 6874765

CALCULATED PROPERTIES

• Acid pKa: 14.434928
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1010039
• LogD (pH = 7.4): 1.1044049
• Log P: 1.1044486
• Molar Refractivity: 90.5465 cm^3
• Polarizability: 34.22137 Å^3
• Polar Surface Area: 81.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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