ethyl 2-{[(4-fluorophenyl)carbamothioyl]amino}acetate

• ChemBase ID: 97728
• Molecular Formular: C11H13FN2O2S
• Molecular Mass: 256.2965232
• Monoisotopic Mass: 256.06817689
• SMILES: N(c1ccc(cc1)F)C(=S)NCC(=O)OCC
• Canonical SMILES: CCOC(=O)CNC(=S)Nc1ccc(cc1)F
• InChI: InChI=1S/C11H13FN2O2S/c1-2-16-10(15)7-13-11(17)14-9-5-3-8(12)4-6-9/h3-6H,2,7H2,1H3,(H2,13,14,17)
• InChIKey: YQFPVIBQSGHPKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[(4-fluorophenyl)carbamothioyl]amino}acetate
• IUPAC Traditional name: ethyl 2-{[(4-fluorophenyl)carbamothioyl]amino}acetate
• Synonyms: 1-(Ethoxycarbonylmethyl)-3-(4-fluorophenyl)-2-thiourea; Ethyl 2-{[(4-fluoroanilino)carbothioyl]amino}acetate

Database IDs

• MDL Number: MFCD00975556
• PubChem SID: 162084291
• PubChem CID: 2063664

CALCULATED PROPERTIES

• Acid pKa: 9.412841
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.1142921
• LogD (pH = 7.4): 2.1103566
• Log P: 2.1143436
• Molar Refractivity: 68.304 cm^3
• Polarizability: 25.689577 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-128°C

Safety Information

• Storage Warning: Irritant