thiophene-2-carbothioamide

• ChemBase ID: 86518
• Molecular Formular: C5H5NS2
• Molecular Mass: 143.2299
• Monoisotopic Mass: 142.98634117
• SMILES: s1c(ccc1)C(=S)N
• Canonical SMILES: NC(=S)c1cccs1
• InChI: InChI=1S/C5H5NS2/c6-5(7)4-2-1-3-8-4/h1-3H,(H2,6,7)
• InChIKey: HDXYHAPUCGQOBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thiophene-2-carbothioamide
• IUPAC Traditional name: thiophene,2-thiocarboxamide
• Synonyms: Thiophene-2-thiocarboxamide; Thiophene-2-carbothioic acid amide; 2-Carbamothioylthiophene; Thiophene-2-thiocarboxamide; thiophene-2-carbothioamide; 噻吩-2-硫代甲酰胺

Database IDs

• CAS Number: 20300-02-1
• MDL Number: MFCD00052890
• Beilstein Number: 110159
• PubChem SID: 162073634
• PubChem CID: 737237

CALCULATED PROPERTIES

• Acid pKa: 15.251359
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.6266371
• LogD (pH = 7.4): 1.6266371
• Log P: 1.6266371
• Molar Refractivity: 40.0172 cm^3
• Polarizability: 15.190812 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106-109°C; 106-109°C
• Partition Coefficient: 0.255

Safety Information

• Storage Warning: Toxic/Irritant/Stench/Keep Cold
• European Hazard Symbols: Toxic (T)
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 25-36/37/38
• Safety Statements: 26-36/37-45
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338-P309-P310

Product Information

• Purity: 95%; 97%