[2-(3,4-dimethoxyphenyl)ethyl]thiourea

• ChemBase ID: 242831
• Molecular Formular: C11H16N2O2S
• Molecular Mass: 240.32194
• Monoisotopic Mass: 240.09324876
• SMILES: C(=S)(NCCc1cc(c(cc1)OC)OC)N
• Canonical SMILES: COc1cc(CCNC(=S)N)ccc1OC
• InChI: InChI=1S/C11H16N2O2S/c1-14-9-4-3-8(7-10(9)15-2)5-6-13-11(12)16/h3-4,7H,5-6H2,1-2H3,(H3,12,13,16)
• InChIKey: UIALTAQYDZYYSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3,4-dimethoxyphenyl)ethyl]thiourea
• IUPAC Traditional name: 2-(3,4-dimethoxyphenyl)ethylthiourea
• Synonyms: N-[2-(3,4-dimethoxyphenyl)ethyl]thiourea

Database IDs

• CAS Number: 21714-26-1
• MDL Number: MFCD00041371
• PubChem SID: 164298741
• PubChem CID: 755596

CALCULATED PROPERTIES

• Acid pKa: 14.181346
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4475034
• LogD (pH = 7.4): 1.4475034
• Log P: 1.4475036
• Molar Refractivity: 68.3242 cm^3
• Polarizability: 26.593252 Å^3
• Polar Surface Area: 56.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.061

Product Information

• Purity: 95%