(2,5-diethoxyphenyl)thiourea

• ChemBase ID: 268994
• Molecular Formular: C11H16N2O2S
• Molecular Mass: 240.32194
• Monoisotopic Mass: 240.09324876
• SMILES: C(=S)(Nc1cc(ccc1OCC)OCC)N
• Canonical SMILES: CCOc1ccc(c(c1)NC(=S)N)OCC
• InChI: InChI=1S/C11H16N2O2S/c1-3-14-8-5-6-10(15-4-2)9(7-8)13-11(12)16/h5-7H,3-4H2,1-2H3,(H3,12,13,16)
• InChIKey: CNAWZSMTIKVQCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,5-diethoxyphenyl)thiourea
• IUPAC Traditional name: 2,5-diethoxyphenylthiourea
• Synonyms: (2,5-diethoxyphenyl)thiourea

Database IDs

• MDL Number: MFCD10693590
• PubChem SID: 164324904
• PubChem CID: 43113930

CALCULATED PROPERTIES

• Acid pKa: 10.937675
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1655521
• LogD (pH = 7.4): 2.1654341
• Log P: 2.1655536
• Molar Refractivity: 70.0122 cm^3
• Polarizability: 26.589031 Å^3
• Polar Surface Area: 56.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.94

Product Information

• Purity: 95%