furan-3-carbothioamide

• ChemBase ID: 83134
• Molecular Formular: C5H5NOS
• Molecular Mass: 127.1643
• Monoisotopic Mass: 127.00918479
• SMILES: S=C(c1cocc1)N
• Canonical SMILES: NC(=S)c1cocc1
• InChI: InChI=1S/C5H5NOS/c6-5(8)4-1-2-7-3-4/h1-3H,(H2,6,8)
• InChIKey: FHPWEMZQNZDEMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: furan-3-carbothioamide
• IUPAC Traditional name: furan-3-carbothioamide
• Synonyms: furan-3-carbothioamide; 3-furancarbothioamide

Database IDs

• CAS Number: 59918-68-2
• MDL Number: MFCD02179222
• PubChem SID: 162070253
• PubChem CID: 2779671

CALCULATED PROPERTIES

• Acid pKa: 11.552921
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 0.8540016
• LogD (pH = 7.4): 0.85402846
• Log P: 0.8540012
• Molar Refractivity: 35.6407 cm^3
• Polarizability: 13.396944 Å^3
• Polar Surface Area: 39.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 0.681

Product Information

• Purity: 95%; 97%