1,1-diethylthiourea

• ChemBase ID: 233951
• Molecular Formular: C5H12N2S
• Molecular Mass: 132.22718
• Monoisotopic Mass: 132.07211939
• SMILES: C(=S)(N(CC)CC)N
• Canonical SMILES: CCN(C(=S)N)CC
• InChI: InChI=1S/C5H12N2S/c1-3-7(4-2)5(6)8/h3-4H2,1-2H3,(H2,6,8)
• InChIKey: CNLHIRFQKMVKPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-diethylthiourea
• IUPAC Traditional name: N,N-diethylthiourea
• Synonyms: N,N-diethylthiourea

Database IDs

• CAS Number: 7204-46-8
• MDL Number: MFCD00463355
• PubChem SID: 164289861
• PubChem CID: 854389

CALCULATED PROPERTIES

• Acid pKa: 14.790344
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 0.6870037
• LogD (pH = 7.4): 0.68700373
• Log P: 0.6870038
• Molar Refractivity: 40.4241 cm^3
• Polarizability: 15.6561165 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): -0.11

Product Information

• Purity: 95%