2-[(phenylcarbamothioyl)amino]butanoic acid

• ChemBase ID: 14365
• Molecular Formular: C11H14N2O2S
• Molecular Mass: 238.30606
• Monoisotopic Mass: 238.0775987
• SMILES: c1(NC(=S)NC(C(=O)O)CC)ccccc1
• Canonical SMILES: CCC(C(=O)O)NC(=S)Nc1ccccc1
• InChI: InChI=1S/C11H14N2O2S/c1-2-9(10(14)15)13-11(16)12-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,14,15)(H2,12,13,16)
• InChIKey: RBMNONSSGXKLRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(phenylcarbamothioyl)amino]butanoic acid
• IUPAC Traditional name: 2-[(phenylcarbamothioyl)amino]butanoic acid
• Synonyms: 2-(3-Phenyl-thioureido)-butyric acid

Database IDs

• MDL Number: MFCD02232286
• PubChem SID: 160977672
• PubChem CID: 3142090

CALCULATED PROPERTIES

• Acid pKa: 4.229988
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.269833
• LogD (pH = 7.4): -0.4563937
• Log P: 2.5602262
• Molar Refractivity: 67.5878 cm^3
• Polarizability: 25.749338 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false