ethyl 4-{[(pyridin-3-yl)carbamothioyl]amino}benzoate

• ChemBase ID: 58899
• Molecular Formular: C15H15N3O2S
• Molecular Mass: 301.3635
• Monoisotopic Mass: 301.08849774
• SMILES: C(=S)(Nc1ccc(C(=O)OCC)cc1)Nc1cnccc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=S)Nc1cccnc1
• InChI: InChI=1S/C15H15N3O2S/c1-2-20-14(19)11-5-7-12(8-6-11)17-15(21)18-13-4-3-9-16-10-13/h3-10H,2H2,1H3,(H2,17,18,21)
• InChIKey: MGAPSJPVRQEINT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{[(pyridin-3-yl)carbamothioyl]amino}benzoate
• IUPAC Traditional name: ethyl 4-{[(pyridin-3-yl)carbamothioyl]amino}benzoate
• Synonyms: Ethyl 4-{[(pyridin-3-yl)carbamothioyl]amino}-benzoate; ethyl 4-{[(pyridin-3-yl)carbamothioyl]amino}benzoate

Database IDs

• MDL Number: MFCD04297579
• PubChem SID: 162063662
• PubChem CID: 1947000

CALCULATED PROPERTIES

• Acid pKa: 7.9335346
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1180656
• LogD (pH = 7.4): 3.0393605
• Log P: 3.1511374
• Molar Refractivity: 88.6607 cm^3
• Polarizability: 32.824196 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 136 °C; 135-136°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; 95+%