2-[(4-tert-butylphenyl)amino]pyridine-3-carbothioamide

• ChemBase ID: 276503
• Molecular Formular: C16H19N3S
• Molecular Mass: 285.40716
• Monoisotopic Mass: 285.12996862
• SMILES: c1(c(C(=S)N)cccn1)Nc1ccc(C(C)(C)C)cc1
• Canonical SMILES: NC(=S)c1cccnc1Nc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C16H19N3S/c1-16(2,3)11-6-8-12(9-7-11)19-15-13(14(17)20)5-4-10-18-15/h4-10H,1-3H3,(H2,17,20)(H,18,19)
• InChIKey: QLTCRFOBMLKOSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-tert-butylphenyl)amino]pyridine-3-carbothioamide
• IUPAC Traditional name: 2-[(4-tert-butylphenyl)amino]pyridine-3-carbothioamide
• Synonyms: 2-[(4-tert-butylphenyl)amino]pyridine-3-carbothioamide

Database IDs

• MDL Number: MFCD13367298
• PubChem SID: 164332413
• PubChem CID: 29286183

CALCULATED PROPERTIES

• Acid pKa: 11.578526
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.015935
• LogD (pH = 7.4): 4.0747385
• Log P: 4.075523
• Molar Refractivity: 88.436 cm^3
• Polarizability: 33.69214 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): 5.402

Product Information

• Purity: 95%