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

• ChemBase ID: 35613
• Molecular Formular: C16H21ClN2O2S
• Molecular Mass: 340.86814
• Monoisotopic Mass: 340.1012266
• SMILES: C(=S)(N(Cc1c(Cl)cccc1)C1CCCCC1)NCC(=O)O
• Canonical SMILES: OC(=O)CNC(=S)N(C1CCCCC1)Cc1ccccc1Cl
• InChI: InChI=1S/C16H21ClN2O2S/c17-14-9-5-4-6-12(14)11-19(13-7-2-1-3-8-13)16(22)18-10-15(20)21/h4-6,9,13H,1-3,7-8,10-11H2,(H,18,22)(H,20,21)
• InChIKey: XZXBECFETLAVCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03450537
• PubChem SID: 160998920
• PubChem CID: 4661980

CALCULATED PROPERTIES

• Acid pKa: 4.1923857
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4769356
• LogD (pH = 7.4): 0.7642062
• Log P: 3.8028355
• Molar Refractivity: 92.3398 cm^3
• Polarizability: 36.103573 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false