2-ethyl-3-oxopiperazine-1-carbothioamide

• ChemBase ID: 276872
• Molecular Formular: C7H13N3OS
• Molecular Mass: 187.26262
• Monoisotopic Mass: 187.07793305
• SMILES: N1(C(=S)N)C(C(=O)NCC1)CC
• Canonical SMILES: CCC1N(CCNC1=O)C(=S)N
• InChI: InChI=1S/C7H13N3OS/c1-2-5-6(11)9-3-4-10(5)7(8)12/h5H,2-4H2,1H3,(H2,8,12)(H,9,11)
• InChIKey: VRZOAIVULKTJDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-3-oxopiperazine-1-carbothioamide
• IUPAC Traditional name: 2-ethyl-3-oxopiperazine-1-carbothioamide
• Synonyms: 2-ethyl-3-oxopiperazine-1-carbothioamide

Database IDs

• MDL Number: MFCD18846038
• PubChem SID: 164332782
• PubChem CID: 54594394

CALCULATED PROPERTIES

• Acid pKa: 14.277433
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.21213381
• LogD (pH = 7.4): -0.21213381
• Log P: -0.21213369
• Molar Refractivity: 50.7793 cm^3
• Polarizability: 19.819176 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 - 218°C
• Hydrophobicity(logP): 0.144

Product Information

• Purity: 95%