furan-2-carbothioamide

• ChemBase ID: 81267
• Molecular Formular: C5H5NOS
• Molecular Mass: 127.1643
• Monoisotopic Mass: 127.00918479
• SMILES: o1c(ccc1)C(=S)N
• Canonical SMILES: NC(=S)c1ccco1
• InChI: InChI=1S/C5H5NOS/c6-5(8)4-2-1-3-7-4/h1-3H,(H2,6,8)
• InChIKey: OUZNHXMJEBIDSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: furan-2-carbothioamide
• IUPAC Traditional name: furan-2-carbothioamide
• Synonyms: Furan-2-carbothioic acid amide; 2-Carbamothioylfuran; Furan-2-carbothioamide; Furan-2-thiocarboxamide; Furan-2-thiocarboxamide; furan-2-carbothioamide; 呋喃-2-硫代甲酰胺

Database IDs

• CAS Number: 17572-09-7
• MDL Number: MFCD01935200
• PubChem SID: 162068386
• PubChem CID: 2777138

CALCULATED PROPERTIES

• Acid pKa: 12.34943
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 0.7740024
• LogD (pH = 7.4): 0.77400666
• Log P: 0.7740023
• Molar Refractivity: 35.5182 cm^3
• Polarizability: 13.404936 Å^3
• Polar Surface Area: 39.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-132°C; 132 - 134°C
• Hydrophobicity(logP): 0.681

Safety Information

• Storage Warning: Harmful/Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%