(2-butylphenyl)thiourea

• ChemBase ID: 83929
• Molecular Formular: C11H16N2S
• Molecular Mass: 208.32314
• Monoisotopic Mass: 208.10341952
• SMILES: N(c1ccccc1CCCC)C(=S)N
• Canonical SMILES: CCCCc1ccccc1NC(=S)N
• InChI: InChI=1S/C11H16N2S/c1-2-3-6-9-7-4-5-8-10(9)13-11(12)14/h4-5,7-8H,2-3,6H2,1H3,(H3,12,13,14)
• InChIKey: SYQOFSALOCCKAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-butylphenyl)thiourea
• IUPAC Traditional name: 2-butylphenylthiourea
• Synonyms: N-(2-butylphenyl)thiourea

Database IDs

• MDL Number: MFCD02089886
• PubChem SID: 162071045
• PubChem CID: 2781136

CALCULATED PROPERTIES

• Acid pKa: 9.502156
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 3.6143663
• LogD (pH = 7.4): 3.6111593
• Log P: 3.6144075
• Molar Refractivity: 66.4328 cm^3
• Polarizability: 25.202957 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true