4-hydroxy-1-(phenylcarbamothioyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 184558
• Molecular Formular: C12H14N2O3S
• Molecular Mass: 266.31616
• Monoisotopic Mass: 266.07251332
• SMILES: N1(C(=S)Nc2ccccc2)C(C(=O)O)CC(C1)O
• Canonical SMILES: OC1CN(C(C1)C(=O)O)C(=S)Nc1ccccc1
• InChI: InChI=1S/C12H14N2O3S/c15-9-6-10(11(16)17)14(7-9)12(18)13-8-4-2-1-3-5-8/h1-5,9-10,15H,6-7H2,(H,13,18)(H,16,17)
• InChIKey: SXSUDRGUXPALIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1-(phenylcarbamothioyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-1-(phenylcarbamothioyl)pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164240468
• PubChem CID: 2872333

CALCULATED PROPERTIES

• Acid pKa: 3.990846
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.35565516
• LogD (pH = 7.4): -2.0060759
• Log P: 1.1626718
• Molar Refractivity: 72.0708 cm^3
• Polarizability: 27.500093 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds