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

• ChemBase ID: 35616
• Molecular Formular: C15H16N2O2S2
• Molecular Mass: 320.42974
• Monoisotopic Mass: 320.06531976
• SMILES: C(=S)(N(Cc1sccc1)Cc1ccccc1)NCC(=O)O
• Canonical SMILES: OC(=O)CNC(=S)N(Cc1cccs1)Cc1ccccc1
• InChI: InChI=1S/C15H16N2O2S2/c18-14(19)9-16-15(20)17(11-13-7-4-8-21-13)10-12-5-2-1-3-6-12/h1-8H,9-11H2,(H,16,20)(H,18,19)
• InChIKey: VWTAXEVITSLTHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03450451
• PubChem SID: 160998923
• PubChem CID: 776647

CALCULATED PROPERTIES

• Acid pKa: 4.6001353
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0865102
• LogD (pH = 7.4): 0.3105395
• Log P: 3.0368748
• Molar Refractivity: 88.0233 cm^3
• Polarizability: 33.99803 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false