4-(tert-butoxy)benzene-1-carbothioamide

• ChemBase ID: 235000
• Molecular Formular: C11H15NOS
• Molecular Mass: 209.3079
• Monoisotopic Mass: 209.08743511
• SMILES: C(=S)(c1ccc(OC(C)(C)C)cc1)N
• Canonical SMILES: NC(=S)c1ccc(cc1)OC(C)(C)C
• InChI: InChI=1S/C11H15NOS/c1-11(2,3)13-9-6-4-8(5-7-9)10(12)14/h4-7H,1-3H3,(H2,12,14)
• InChIKey: VAEZVEPJNVRCFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(tert-butoxy)benzene-1-carbothioamide
• IUPAC Traditional name: 4-(tert-butoxy)benzenecarbothioamide
• Synonyms: 4-(tert-butoxy)benzene-1-carbothioamide

Database IDs

• MDL Number: MFCD11197000
• PubChem SID: 164290910
• PubChem CID: 29002042

CALCULATED PROPERTIES

• Acid pKa: 12.690867
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.610044
• LogD (pH = 7.4): 2.6100461
• Log P: 2.610044
• Molar Refractivity: 63.3961 cm^3
• Polarizability: 24.592299 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 2.858

Product Information

• Purity: 95%