3-methylthiophene-2-carbothioamide

• ChemBase ID: 255319
• Molecular Formular: C6H7NS2
• Molecular Mass: 157.25648
• Monoisotopic Mass: 157.00199123
• SMILES: c1(C(=S)N)c(ccs1)C
• Canonical SMILES: NC(=S)c1sccc1C
• InChI: InChI=1S/C6H7NS2/c1-4-2-3-9-5(4)6(7)8/h2-3H,1H3,(H2,7,8)
• InChIKey: OZJWRDXXJWICOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylthiophene-2-carbothioamide
• IUPAC Traditional name: 3-methylthiophene-2-carbothioamide
• Synonyms: 3-methylthiophene-2-carbothioamide

Database IDs

• MDL Number: MFCD04112132
• PubChem SID: 164311229
• PubChem CID: 2740365

CALCULATED PROPERTIES

• Acid pKa: 15.848901
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.1400585
• LogD (pH = 7.4): 2.1400585
• Log P: 2.1400585
• Molar Refractivity: 45.0584 cm^3
• Polarizability: 16.948309 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 1.477

Product Information

• Purity: 95%