2-(3-oxopiperazin-1-yl)pyridine-3-carbothioamide

• ChemBase ID: 245535
• Molecular Formular: C10H12N4OS
• Molecular Mass: 236.29348
• Monoisotopic Mass: 236.07318202
• SMILES: c1(c(C(=S)N)cccn1)N1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)c1ncccc1C(=S)N
• InChI: InChI=1S/C10H12N4OS/c11-9(16)7-2-1-3-13-10(7)14-5-4-12-8(15)6-14/h1-3H,4-6H2,(H2,11,16)(H,12,15)
• InChIKey: FTPOIHHEPBTQIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-oxopiperazin-1-yl)pyridine-3-carbothioamide
• IUPAC Traditional name: 2-(3-oxopiperazin-1-yl)pyridine-3-carbothioamide
• Synonyms: 2-(3-oxopiperazin-1-yl)pyridine-3-carbothioamide

Database IDs

• MDL Number: MFCD09936950
• PubChem SID: 164301445
• PubChem CID: 24698150

CALCULATED PROPERTIES

• Acid pKa: 11.712425
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.4241295
• LogD (pH = 7.4): -0.08510303
• Log P: -0.07822353
• Molar Refractivity: 66.547 cm^3
• Polarizability: 24.629581 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 0.295

Product Information

• Purity: 95%