methyl 3-carbamothioylbenzoate

• ChemBase ID: 279023
• Molecular Formular: C9H9NO2S
• Molecular Mass: 195.23826
• Monoisotopic Mass: 195.03539953
• SMILES: C(=S)(c1cc(C(=O)OC)ccc1)N
• Canonical SMILES: COC(=O)c1cccc(c1)C(=S)N
• InChI: InChI=1S/C9H9NO2S/c1-12-9(11)7-4-2-3-6(5-7)8(10)13/h2-5H,1H3,(H2,10,13)
• InChIKey: MBBRSLODSVCTGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-carbamothioylbenzoate
• IUPAC Traditional name: methyl 3-carbamothioylbenzoate
• Synonyms: methyl 3-carbamothioylbenzoate

Database IDs

• MDL Number: MFCD20233581
• PubChem SID: 164334933
• PubChem CID: 23279244

CALCULATED PROPERTIES

• Acid pKa: 11.867682
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7172328
• LogD (pH = 7.4): 1.7172458
• Log P: 1.7172327
• Molar Refractivity: 55.1526 cm^3
• Polarizability: 20.947897 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 1.841

Product Information

• Purity: 95%