N-benzyl-2-carbamothioylacetamide

• ChemBase ID: 250363
• Molecular Formular: C10H12N2OS
• Molecular Mass: 208.28008
• Monoisotopic Mass: 208.06703401
• SMILES: C(C(=O)NCc1ccccc1)C(=S)N
• Canonical SMILES: O=C(CC(=S)N)NCc1ccccc1
• InChI: InChI=1S/C10H12N2OS/c11-9(14)6-10(13)12-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,11,14)(H,12,13)
• InChIKey: AEUIMRBUFSIIFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-carbamothioylacetamide
• IUPAC Traditional name: N-benzyl-2-carbamothioylacetamide
• Synonyms: 3-amino-N-benzyl-3-thioxopropanamide

Database IDs

• CAS Number: 102817-84-5
• MDL Number: MFCD04606717
• PubChem SID: 164306273
• PubChem CID: 2435445

CALCULATED PROPERTIES

• Acid pKa: 11.692127
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.8928063
• LogD (pH = 7.4): 0.8928128
• Log P: 0.8930163
• Molar Refractivity: 60.1324 cm^3
• Polarizability: 23.472483 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 0.555

Product Information

• Purity: 95%