3-(2-methoxyethyl)-1-methylthiourea

• ChemBase ID: 272545
• Molecular Formular: C5H12N2OS
• Molecular Mass: 148.22658
• Monoisotopic Mass: 148.06703401
• SMILES: C(=S)(NC)NCCOC
• Canonical SMILES: COCCNC(=S)NC
• InChI: InChI=1S/C5H12N2OS/c1-6-5(9)7-3-4-8-2/h3-4H2,1-2H3,(H2,6,7,9)
• InChIKey: SXKORBPTPJTBJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyethyl)-1-methylthiourea
• IUPAC Traditional name: 3-(2-methoxyethyl)-1-methylthiourea
• Synonyms: 3-(2-methoxyethyl)-1-methylthiourea

Database IDs

• MDL Number: MFCD06088328
• PubChem SID: 164328455
• PubChem CID: 12761700

CALCULATED PROPERTIES

• Acid pKa: -4.4263415
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.07358782
• LogD (pH = 7.4): -0.07358811
• Log P: -0.073587656
• Molar Refractivity: 41.9704 cm^3
• Polarizability: 16.339235 Å^3
• Polar Surface Area: 33.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.043

Product Information

• Purity: 95%