(4-tert-butylphenyl)thiourea

• ChemBase ID: 77236
• Molecular Formular: C11H16N2S
• Molecular Mass: 208.32314
• Monoisotopic Mass: 208.10341952
• SMILES: N(c1ccc(cc1)C(C)(C)C)C(=S)N
• Canonical SMILES: NC(=S)Nc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C11H16N2S/c1-11(2,3)8-4-6-9(7-5-8)13-10(12)14/h4-7H,1-3H3,(H3,12,13,14)
• InChIKey: CDQMIFDISMKPDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-tert-butylphenyl)thiourea
• IUPAC Traditional name: 4-tert-butylphenylthiourea
• Synonyms: 4-(tert-Butyl)phenylthiourea; (4-tert-butylphenyl)thiourea

Database IDs

• CAS Number: 65259-90-7
• MDL Number: MFCD00158842
• PubChem SID: 162042109
• PubChem CID: 2765754

CALCULATED PROPERTIES

• Acid pKa: 9.623912
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 3.3123055
• LogD (pH = 7.4): 3.30988
• Log P: 3.3123364
• Molar Refractivity: 66.2545 cm^3
• Polarizability: 25.200422 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 2.571

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95%