1-amino-3-(2-methoxyethyl)thiourea

• ChemBase ID: 230563
• Molecular Formular: C4H11N3OS
• Molecular Mass: 149.21464
• Monoisotopic Mass: 149.06228299
• SMILES: C(=S)(NN)NCCOC
• Canonical SMILES: COCCNC(=S)NN
• InChI: InChI=1S/C4H11N3OS/c1-8-3-2-6-4(9)7-5/h2-3,5H2,1H3,(H2,6,7,9)
• InChIKey: CFDHTKSXLMMHIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-(2-methoxyethyl)thiourea
• IUPAC Traditional name: 1-amino-3-(2-methoxyethyl)thiourea
• Synonyms: N-(2-methoxyethyl)hydrazinecarbothioamide

Database IDs

• CAS Number: 6926-54-1
• MDL Number: MFCD00060593
• PubChem SID: 164286473
• PubChem CID: 1810735

CALCULATED PROPERTIES

• Acid pKa: 13.951767
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -0.60334337
• LogD (pH = 7.4): -0.59386176
• Log P: -0.5937394
• Molar Refractivity: 41.5578 cm^3
• Polarizability: 15.932326 Å^3
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C
• Hydrophobicity(logP): -1.051

Product Information

• Purity: 95%