(2,6-diethylphenyl)thiourea

• ChemBase ID: 52098
• Molecular Formular: C11H16N2S
• Molecular Mass: 208.32314
• Monoisotopic Mass: 208.10341952
• SMILES: N(C(=S)N)c1c(cccc1CC)CC
• Canonical SMILES: CCc1cccc(c1NC(=S)N)CC
• InChI: InChI=1S/C11H16N2S/c1-3-8-6-5-7-9(4-2)10(8)13-11(12)14/h5-7H,3-4H2,1-2H3,(H3,12,13,14)
• InChIKey: UQCMKQLHZQIUHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,6-diethylphenyl)thiourea
• IUPAC Traditional name: 2,6-diethylphenylthiourea
• Synonyms: 1-(2,6-Diethylphenyl)-2-thiourea; N-(2,6-diethylphenyl)thiourea

Database IDs

• CAS Number: 25343-30-0
• MDL Number: MFCD00041166
• PubChem SID: 162056861
• PubChem CID: 708455

CALCULATED PROPERTIES

• Acid pKa: 9.427045
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 3.6832113
• LogD (pH = 7.4): 3.6794019
• Log P: 3.6832604
• Molar Refractivity: 66.873 cm^3
• Polarizability: 25.122297 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185-186°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%