5-(propan-2-yl)thiophene-3-carbohydrazide

• ChemBase ID: 27285
• Molecular Formular: C8H12N2OS
• Molecular Mass: 184.25868
• Monoisotopic Mass: 184.06703401
• SMILES: c1(cc(sc1)C(C)C)C(=O)NN
• Canonical SMILES: NNC(=O)c1csc(c1)C(C)C
• InChI: InChI=1S/C8H12N2OS/c1-5(2)7-3-6(4-12-7)8(11)10-9/h3-5H,9H2,1-2H3,(H,10,11)
• InChIKey: OYFSBVOPCBAOFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(propan-2-yl)thiophene-3-carbohydrazide
• IUPAC Traditional name: 5-isopropylthiophene-3-carbohydrazide
• Synonyms: 5-Isopropylthiophene-3-carbohydrazide

Database IDs

• CAS Number: 438221-49-9
• MDL Number: MFCD03419854
• PubChem SID: 160990592
• PubChem CID: 3846479

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 14.498865
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6845348
• LogD (pH = 7.4): 1.6852913
• Log P: 1.685301
• Molar Refractivity: 50.7782 cm^3
• Polarizability: 18.719868 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false