2-{[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino}acetic acid

• ChemBase ID: 35614
• Molecular Formular: C16H17N3O2S
• Molecular Mass: 315.39008
• Monoisotopic Mass: 315.1041478
• SMILES: C(=S)(N(Cc1cnccc1)Cc1ccccc1)NCC(=O)O
• Canonical SMILES: OC(=O)CNC(=S)N(Cc1cccnc1)Cc1ccccc1
• InChI: InChI=1S/C16H17N3O2S/c20-15(21)10-18-16(22)19(11-13-5-2-1-3-6-13)12-14-7-4-8-17-9-14/h1-9H,10-12H2,(H,18,22)(H,20,21)
• InChIKey: WMDILDCVCVZUMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino}acetic acid
• IUPAC Traditional name: {[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino}acetic acid
• Synonyms: ({[Benzyl(pyridin-3-ylmethyl)amino]-carbonothioyl}amino)acetic acid

Database IDs

• MDL Number: MFCD03450477
• PubChem SID: 160998921
• PubChem CID: 776639

CALCULATED PROPERTIES

• Acid pKa: 3.8232608
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.38088164
• LogD (pH = 7.4): -1.2204047
• Log P: 1.0037503
• Molar Refractivity: 88.9765 cm^3
• Polarizability: 34.44373 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false