5-(furan-2-yl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazole-1-carbothioamide

• ChemBase ID: 233009
• Molecular Formular: C12H11N3OS2
• Molecular Mass: 277.36524
• Monoisotopic Mass: 277.03435399
• SMILES: N1(N=C(CC1c1occc1)c1sccc1)C(=S)N
• Canonical SMILES: NC(=S)N1N=C(CC1c1ccco1)c1cccs1
• InChI: InChI=1S/C12H11N3OS2/c13-12(17)15-9(10-3-1-5-16-10)7-8(14-15)11-4-2-6-18-11/h1-6,9H,7H2,(H2,13,17)
• InChIKey: OLPYJOUDPZALJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(furan-2-yl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazole-1-carbothioamide
• IUPAC Traditional name: 5-(furan-2-yl)-3-(thiophen-2-yl)-4,5-dihydropyrazole-1-carbothioamide
• Synonyms: 5-(2-furyl)-3-thien-2-yl-4,5-dihydro-1H-pyrazole-1-carbothioamide

Database IDs

• CAS Number: 394682-37-2
• MDL Number: MFCD01427618
• PubChem SID: 164288919
• PubChem CID: 3304967

CALCULATED PROPERTIES

• Acid pKa: 11.58775
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4298139
• LogD (pH = 7.4): 2.4298403
• Log P: 2.4298155
• Molar Refractivity: 74.652 cm^3
• Polarizability: 28.5198 Å^3
• Polar Surface Area: 54.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.532

Product Information

• Purity: 95%