2-(thiophen-2-yl)-1,3-thiazole-4-carbohydrazide

• ChemBase ID: 39908
• Molecular Formular: C8H7N3OS2
• Molecular Mass: 225.29068
• Monoisotopic Mass: 225.00305386
• SMILES: c1(nc(sc1)c1sccc1)C(=O)NN
• Canonical SMILES: NNC(=O)c1csc(n1)c1cccs1
• InChI: InChI=1S/C8H7N3OS2/c9-11-7(12)5-4-14-8(10-5)6-2-1-3-13-6/h1-4H,9H2,(H,11,12)
• InChIKey: UHTMEFBCYDRAQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiophen-2-yl)-1,3-thiazole-4-carbohydrazide
• IUPAC Traditional name: 2-(thiophen-2-yl)-1,3-thiazole-4-carbohydrazide
• Synonyms: 2-(2-Thienyl)-1,3-thiazole-4-carbohydrazide

Database IDs

• CAS Number: 154323-99-6
• MDL Number: MFCD02090451
• PubChem SID: 161003215
• PubChem CID: 2743952

CALCULATED PROPERTIES

• Acid pKa: 14.141666
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3734647
• LogD (pH = 7.4): 1.3739654
• Log P: 1.3739718
• Molar Refractivity: 66.4484 cm^3
• Polarizability: 21.397533 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174 °C; 172-174°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%