3-benzoyl-1-(pyridin-2-yl)thiourea

• ChemBase ID: 92259
• Molecular Formular: C13H11N3OS
• Molecular Mass: 257.31094
• Monoisotopic Mass: 257.06228299
• SMILES: N(C(=O)c1ccccc1)C(=S)Nc1ncccc1
• Canonical SMILES: S=C(NC(=O)c1ccccc1)Nc1ccccn1
• InChI: InChI=1S/C13H11N3OS/c17-12(10-6-2-1-3-7-10)16-13(18)15-11-8-4-5-9-14-11/h1-9H,(H2,14,15,16,17,18)
• InChIKey: PNBLAGJAUXZQTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzoyl-1-(pyridin-2-yl)thiourea; 1-benzoyl-3-(pyridin-2-yl)thiourea
• IUPAC Traditional name: 3-benzoyl-1-(pyridin-2-yl)thiourea; 1-benzoyl-3-(pyridin-2-yl)thiourea
• Synonyms: 1-Benzoyl-3-(pyridyl)-2-thiourea; 1-benzoyl-3-pyridin-2-ylthiourea

Database IDs

• CAS Number: 4921-86-2
• MDL Number: MFCD00060529
• PubChem SID: 162078957
• PubChem CID: 708470

CALCULATED PROPERTIES

• Acid pKa: 6.99035
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.972419
• LogD (pH = 7.4): 2.4865224
• Log P: 2.986848
• Molar Refractivity: 75.9816 cm^3
• Polarizability: 28.271822 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144-147°C; 69 - 71°C
• Hydrophobicity(logP): 2.035

Product Information

• Purity: 95%