2-({[(2-chlorophenyl)methyl](furan-2-ylmethyl)carbamothioyl}amino)acetic acid

• ChemBase ID: 35615
• Molecular Formular: C15H15ClN2O3S
• Molecular Mass: 338.8092
• Monoisotopic Mass: 338.04919103
• SMILES: C(=S)(N(Cc1c(Cl)cccc1)Cc1occc1)NCC(=O)O
• Canonical SMILES: OC(=O)CNC(=S)N(Cc1ccccc1Cl)Cc1ccco1
• InChI: InChI=1S/C15H15ClN2O3S/c16-13-6-2-1-4-11(13)9-18(10-12-5-3-7-21-12)15(22)17-8-14(19)20/h1-7H,8-10H2,(H,17,22)(H,19,20)
• InChIKey: CASBRYWQTUTDNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(2-chlorophenyl)methyl](furan-2-ylmethyl)carbamothioyl}amino)acetic acid
• IUPAC Traditional name: ({[(2-chlorophenyl)methyl](furan-2-ylmethyl)carbamothioyl}amino)acetic acid
• Synonyms: ({[(2-Chlorobenzyl)(2-furylmethyl)amino]-carbonothioyl}amino)acetic acid

Database IDs

• MDL Number: MFCD03450521
• PubChem SID: 160998922
• PubChem CID: 5124252

CALCULATED PROPERTIES

• Acid pKa: 4.2306323
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4985406
• LogD (pH = 7.4): -0.22410291
• Log P: 2.7882848
• Molar Refractivity: 88.3291 cm^3
• Polarizability: 34.10828 Å^3
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false