[(2-methoxyphenyl)carbamothioyl]formic acid

• ChemBase ID: 90724
• Molecular Formular: C9H9NO3S
• Molecular Mass: 211.23766
• Monoisotopic Mass: 211.03031415
• SMILES: O=C(O)C(=S)Nc1ccccc1OC
• Canonical SMILES: COc1ccccc1NC(=S)C(=O)O
• InChI: InChI=1S/C9H9NO3S/c1-13-7-5-3-2-4-6(7)10-8(14)9(11)12/h2-5H,1H3,(H,10,14)(H,11,12)
• InChIKey: MJWRHELYXDAAKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-methoxyphenyl)carbamothioyl]formic acid
• IUPAC Traditional name: [(2-methoxyphenyl)carbamothioyl]formic acid
• Synonyms: 2-[(Carboxycarbonothioyl)amino]anisole; [(2-Methoxyphenyl)amino](thioxo)acetic acid

Database IDs

• CAS Number: 7267-58-5
• PubChem SID: 162077464
• PubChem CID: 11735974

CALCULATED PROPERTIES

• Acid pKa: -4.1268187
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.10121648
• LogD (pH = 7.4): -1.4425533
• Log P: 1.9027487
• Molar Refractivity: 57.17 cm^3
• Polarizability: 21.634441 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful