[(3,4-dimethoxyphenyl)methyl]thiourea

• ChemBase ID: 265471
• Molecular Formular: C10H14N2O2S
• Molecular Mass: 226.29536
• Monoisotopic Mass: 226.0775987
• SMILES: C(=S)(NCc1cc(c(cc1)OC)OC)N
• Canonical SMILES: COc1cc(CNC(=S)N)ccc1OC
• InChI: InChI=1S/C10H14N2O2S/c1-13-8-4-3-7(5-9(8)14-2)6-12-10(11)15/h3-5H,6H2,1-2H3,(H3,11,12,15)
• InChIKey: OIZOYTUXTCEXRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3,4-dimethoxyphenyl)methyl]thiourea
• IUPAC Traditional name: (3,4-dimethoxyphenyl)methylthiourea
• Synonyms: [(3,4-dimethoxyphenyl)methyl]thiourea

Database IDs

• MDL Number: MFCD12137041
• PubChem SID: 164321381
• PubChem CID: 12249554

CALCULATED PROPERTIES

• Acid pKa: 14.063991
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1588423
• LogD (pH = 7.4): 1.1588422
• Log P: 1.1588423
• Molar Refractivity: 63.5692 cm^3
• Polarizability: 24.749504 Å^3
• Polar Surface Area: 56.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193°C
• Hydrophobicity(logP): 0.732

Product Information

• Purity: 95%