(2-methoxyethyl)thiourea

• ChemBase ID: 52139
• Molecular Formular: C4H10N2OS
• Molecular Mass: 134.2
• Monoisotopic Mass: 134.05138395
• SMILES: N(C(=S)N)CCOC
• Canonical SMILES: COCCNC(=S)N
• InChI: InChI=1S/C4H10N2OS/c1-7-3-2-6-4(5)8/h2-3H2,1H3,(H3,5,6,8)
• InChIKey: XLJXJKHWLMYXBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methoxyethyl)thiourea
• IUPAC Traditional name: 2-methoxyethylthiourea
• Synonyms: 1-(2-Methoxyethyl)-2-thiourea; (2-Methoxy-ethyl)-thiourea

Database IDs

• CAS Number: 102353-42-4
• MDL Number: MFCD00060469
• PubChem SID: 162056902
• PubChem CID: 1810725

CALCULATED PROPERTIES

• Acid pKa: -4.4200835
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.2972638
• LogD (pH = 7.4): -0.29726386
• Log P: -0.2972637
• Molar Refractivity: 37.0737 cm^3
• Polarizability: 14.49898 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C; 74-76°C
• Hydrophobicity(logP): -0.695

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%