methyl 4-carbamothioylbenzoate

• ChemBase ID: 265376
• Molecular Formular: C9H9NO2S
• Molecular Mass: 195.23826
• Monoisotopic Mass: 195.03539953
• SMILES: C(=S)(c1ccc(C(=O)OC)cc1)N
• Canonical SMILES: COC(=O)c1ccc(cc1)C(=S)N
• InChI: InChI=1S/C9H9NO2S/c1-12-9(11)7-4-2-6(3-5-7)8(10)13/h2-5H,1H3,(H2,10,13)
• InChIKey: FWQVHCUKDCCJSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-carbamothioylbenzoate
• IUPAC Traditional name: methyl 4-carbamothioylbenzoate
• Synonyms: methyl 4-carbamothioylbenzoate

Database IDs

• MDL Number: MFCD09759040
• PubChem SID: 164321286
• PubChem CID: 11401319

CALCULATED PROPERTIES

• Acid pKa: 11.78484
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7172328
• LogD (pH = 7.4): 1.7172487
• Log P: 1.7172327
• Molar Refractivity: 55.1526 cm^3
• Polarizability: 20.948378 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 1.841

Product Information

• Purity: 95%