methyl 3-{[(phenylformamido)methanethioyl]amino}thiophene-2-carboxylate

• ChemBase ID: 41064
• Molecular Formular: C14H12N2O3S2
• Molecular Mass: 320.38668
• Monoisotopic Mass: 320.02893425
• SMILES: c1(c(NC(=S)NC(=O)c2ccccc2)ccs1)C(=O)OC
• Canonical SMILES: COC(=O)c1sccc1NC(=S)NC(=O)c1ccccc1
• InChI: InChI=1S/C14H12N2O3S2/c1-19-13(18)11-10(7-8-21-11)15-14(20)16-12(17)9-5-3-2-4-6-9/h2-8H,1H3,(H2,15,16,17,20)
• InChIKey: PCHMYYLDEPUVQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[(phenylformamido)methanethioyl]amino}thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-{[(phenylformamido)methanethioyl]amino}thiophene-2-carboxylate
• Synonyms: Methyl 3-{[(benzoylamino)carbothioyl]amino}thiophene-2-carboxylate; Methyl 3-{[(benzoylamino)carbothioyl]amino}-2-thiophenecarboxylate

Database IDs

• CAS Number: 178675-17-7
• MDL Number: MFCD00955295
• PubChem SID: 162045827
• PubChem CID: 1481005

CALCULATED PROPERTIES

• Acid pKa: 5.182563
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.7294097
• LogD (pH = 7.4): 2.9209566
• Log P: 4.176421
• Molar Refractivity: 86.7402 cm^3
• Polarizability: 32.286274 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146 °C; 144-146°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%