ethyl 2-({[3-(hydroxymethyl)-8-methoxy-3,4-dihydro-2H-1-benzopyran-4-yl](methyl)carbamothioyl}amino)acetate

• ChemBase ID: 40026
• Molecular Formular: C17H24N2O5S
• Molecular Mass: 368.44786
• Monoisotopic Mass: 368.14059288
• SMILES: c12C(N(C(=S)NCC(=O)OCC)C)C(COc1c(OC)ccc2)CO
• Canonical SMILES: CCOC(=O)CNC(=S)N(C1C(CO)COc2c1cccc2OC)C
• InChI: InChI=1S/C17H24N2O5S/c1-4-23-14(21)8-18-17(25)19(2)15-11(9-20)10-24-16-12(15)6-5-7-13(16)22-3/h5-7,11,15,20H,4,8-10H2,1-3H3,(H,18,25)
• InChIKey: GSNMSGVXLXAOLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-({[3-(hydroxymethyl)-8-methoxy-3,4-dihydro-2H-1-benzopyran-4-yl](methyl)carbamothioyl}amino)acetate
• IUPAC Traditional name: ethyl 2-({[3-(hydroxymethyl)-8-methoxy-3,4-dihydro-2H-1-benzopyran-4-yl](methyl)carbamothioyl}amino)acetate
• Synonyms: ethyl 2-({[[3-(hydroxymethyl)-8-methoxy-3,4-dihydro-2H-chromen-4-yl](methyl)amino]carbothioyl} amino)acetate; Ethyl 2-({[[3-(hydroxymethyl)-8-methoxy-3,4-dihydr o-2H-chromen-4-yl](methyl)amino]carbothioyl} amino

Database IDs

• MDL Number: MFCD00243893
• PubChem SID: 162044789
• PubChem CID: 2767443

CALCULATED PROPERTIES

• Acid pKa: 13.922321
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8388009
• LogD (pH = 7.4): 0.8388008
• Log P: 0.8388058
• Molar Refractivity: 97.5158 cm^3
• Polarizability: 38.32855 Å^3
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153 °C; 151-153°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%