3-butyl-1-phenylthiourea

• ChemBase ID: 52309
• Molecular Formular: C11H16N2S
• Molecular Mass: 208.32314
• Monoisotopic Mass: 208.10341952
• SMILES: N(C(=S)Nc1ccccc1)CCCC
• Canonical SMILES: CCCCNC(=S)Nc1ccccc1
• InChI: InChI=1S/C11H16N2S/c1-2-3-9-12-11(14)13-10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H2,12,13,14)
• InChIKey: MXLMUGKRDLWVJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butyl-1-phenylthiourea
• IUPAC Traditional name: urea, 1-butyl-3-phenyl-2-thio-
• Synonyms: 1-Butyl-3-phenyl-2-thiourea

Database IDs

• CAS Number: 6336-01-2
• MDL Number: MFCD00022139
• PubChem SID: 162057072
• PubChem CID: 3034183

CALCULATED PROPERTIES

• Acid pKa: 9.491687
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 3.3148127
• LogD (pH = 7.4): 3.3115275
• Log P: 3.3148553
• Molar Refractivity: 66.3589 cm^3
• Polarizability: 25.2847 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62-64°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%