2-carbamothioyl-N-(furan-2-ylmethyl)acetamide

• ChemBase ID: 253661
• Molecular Formular: C8H10N2O2S
• Molecular Mass: 198.2422
• Monoisotopic Mass: 198.04629857
• SMILES: C(C(=O)NCc1occc1)C(=S)N
• Canonical SMILES: O=C(CC(=S)N)NCc1ccco1
• InChI: InChI=1S/C8H10N2O2S/c9-7(13)4-8(11)10-5-6-2-1-3-12-6/h1-3H,4-5H2,(H2,9,13)(H,10,11)
• InChIKey: VHZIQZDTZQVEBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-carbamothioyl-N-(furan-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-carbamothioyl-N-(furan-2-ylmethyl)acetamide
• Synonyms: 3-amino-N-(2-furylmethyl)-3-thioxopropanamide

Database IDs

• CAS Number: 59749-98-3
• MDL Number: MFCD09397999
• PubChem SID: 164309571
• PubChem CID: 12278813

CALCULATED PROPERTIES

• Acid pKa: 11.682207
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.046947055
• LogD (pH = 7.4): -0.04694103
• Log P: -0.046737086
• Molar Refractivity: 52.5233 cm^3
• Polarizability: 20.345945 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.269

Product Information

• Purity: 95%