4-(pyridin-2-yl)piperazine-1-carbothioamide

• ChemBase ID: 269968
• Molecular Formular: C10H14N4S
• Molecular Mass: 222.30996
• Monoisotopic Mass: 222.09391747
• SMILES: C(=S)(N1CCN(c2ncccc2)CC1)N
• Canonical SMILES: NC(=S)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C10H14N4S/c11-10(15)14-7-5-13(6-8-14)9-3-1-2-4-12-9/h1-4H,5-8H2,(H2,11,15)
• InChIKey: DVMYICJVOCUYDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-2-yl)piperazine-1-carbothioamide
• IUPAC Traditional name: 4-(pyridin-2-yl)piperazine-1-carbothioamide
• Synonyms: 4-(pyridin-2-yl)piperazine-1-carbothioamide

Database IDs

• MDL Number: MFCD09803957
• PubChem SID: 164325878
• PubChem CID: 20114548

CALCULATED PROPERTIES

• Acid pKa: 14.744018
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.22136654
• LogD (pH = 7.4): 1.0464754
• Log P: 1.0884128
• Molar Refractivity: 65.6321 cm^3
• Polarizability: 24.755856 Å^3
• Polar Surface Area: 45.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 0.496

Product Information

• Purity: 95%