2-({cyclohexyl[(4-methylphenyl)methyl]carbamothioyl}amino)acetic acid

• ChemBase ID: 35612
• Molecular Formular: C17H24N2O2S
• Molecular Mass: 320.44966
• Monoisotopic Mass: 320.15584902
• SMILES: C(=S)(N(Cc1ccc(cc1)C)C1CCCCC1)NCC(=O)O
• Canonical SMILES: S=C(N(C1CCCCC1)Cc1ccc(cc1)C)NCC(=O)O
• InChI: InChI=1S/C17H24N2O2S/c1-13-7-9-14(10-8-13)12-19(15-5-3-2-4-6-15)17(22)18-11-16(20)21/h7-10,15H,2-6,11-12H2,1H3,(H,18,22)(H,20,21)
• InChIKey: JFLJMMNKPSMXPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({cyclohexyl[(4-methylphenyl)methyl]carbamothioyl}amino)acetic acid
• IUPAC Traditional name: ({cyclohexyl[(4-methylphenyl)methyl]carbamothioyl}amino)acetic acid
• Synonyms: ({[Cyclohexyl(4-methylbenzyl)amino]-carbonothioyl}amino)acetic acid

Database IDs

• MDL Number: MFCD03450539
• PubChem SID: 160998919
• PubChem CID: 4202184

CALCULATED PROPERTIES

• Acid pKa: 4.4160056
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5953722
• LogD (pH = 7.4): 0.8365933
• Log P: 3.7122123
• Molar Refractivity: 92.5762 cm^3
• Polarizability: 35.99591 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