methyl 2-{[(phenylformamido)methanethioyl]amino}benzoate

• ChemBase ID: 41893
• Molecular Formular: C16H14N2O3S
• Molecular Mass: 314.35896
• Monoisotopic Mass: 314.07251332
• SMILES: N(C(=S)Nc1c(C(=O)OC)cccc1)C(=O)c1ccccc1
• Canonical SMILES: COC(=O)c1ccccc1NC(=S)NC(=O)c1ccccc1
• InChI: InChI=1S/C16H14N2O3S/c1-21-15(20)12-9-5-6-10-13(12)17-16(22)18-14(19)11-7-3-2-4-8-11/h2-10H,1H3,(H2,17,18,19,22)
• InChIKey: KBHZYUXTUBJGQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[(phenylformamido)methanethioyl]amino}benzoate
• IUPAC Traditional name: methyl 2-{[(phenylformamido)methanethioyl]amino}benzoate
• Synonyms: Methyl 2-{[(benzoylamino)carbothioyl]-amino}benzenecarboxylate; methyl 2-{[(benzoylamino)carbothioyl]amino}benzenecarboxylate

Database IDs

• CAS Number: 77711-35-4
• MDL Number: MFCD01102674
• PubChem SID: 162046656
• PubChem CID: 881269

CALCULATED PROPERTIES

• Acid pKa: 5.297632
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.8811905
• LogD (pH = 7.4): 3.0213172
• Log P: 4.26354
• Molar Refractivity: 89.8503 cm^3
• Polarizability: 33.58506 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153 °C; 151-153°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%