[4-(butan-2-yl)phenyl]thiourea

• ChemBase ID: 232159
• Molecular Formular: C11H16N2S
• Molecular Mass: 208.32314
• Monoisotopic Mass: 208.10341952
• SMILES: C(=S)(Nc1ccc(cc1)C(CC)C)N
• Canonical SMILES: CCC(c1ccc(cc1)NC(=S)N)C
• InChI: InChI=1S/C11H16N2S/c1-3-8(2)9-4-6-10(7-5-9)13-11(12)14/h4-8H,3H2,1-2H3,(H3,12,13,14)
• InChIKey: WTXSUXUHTUONPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(butan-2-yl)phenyl]thiourea
• IUPAC Traditional name: 4-(sec-butyl)phenylthiourea
• Synonyms: (4-sec-Butyl-phenyl)-thiourea

Database IDs

• MDL Number: MFCD03989645
• PubChem SID: 164288069
• PubChem CID: 3849839

CALCULATED PROPERTIES

• Acid pKa: 9.626849
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 3.4568272
• LogD (pH = 7.4): 3.4544182
• Log P: 3.4568582
• Molar Refractivity: 66.3804 cm^3
• Polarizability: 25.201103 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.701

Product Information

• Purity: 95%