2-{[(phenylformamido)methanethioyl]amino}acetic acid

• ChemBase ID: 231722
• Molecular Formular: C10H10N2O3S
• Molecular Mass: 238.263
• Monoisotopic Mass: 238.04121319
• SMILES: N(C(=O)c1ccccc1)C(=S)NCC(=O)O
• Canonical SMILES: OC(=O)CNC(=S)NC(=O)c1ccccc1
• InChI: InChI=1S/C10H10N2O3S/c13-8(14)6-11-10(16)12-9(15)7-4-2-1-3-5-7/h1-5H,6H2,(H,13,14)(H2,11,12,15,16)
• InChIKey: JEKPCIBJVXMBKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(phenylformamido)methanethioyl]amino}acetic acid
• IUPAC Traditional name: {[(phenylformamido)methanethioyl]amino}acetic acid
• Synonyms: (3-Benzoyl-thioureido)-acetic acid

Database IDs

• CAS Number: 7245-61-6
• MDL Number: MFCD03980941
• PubChem SID: 164287632
• PubChem CID: 2437255

CALCULATED PROPERTIES

• Acid pKa: 3.7137399
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.71507424
• LogD (pH = 7.4): -2.2294421
• Log P: 1.0704778
• Molar Refractivity: 62.3512 cm^3
• Polarizability: 23.800896 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.891

Product Information

• Purity: 95%