piperazine-1-carbothioamide

• ChemBase ID: 258461
• Molecular Formular: C5H11N3S
• Molecular Mass: 145.22594
• Monoisotopic Mass: 145.06736837
• SMILES: C(=S)(N1CCNCC1)N
• Canonical SMILES: NC(=S)N1CCNCC1
• InChI: InChI=1S/C5H11N3S/c6-5(9)8-3-1-7-2-4-8/h7H,1-4H2,(H2,6,9)
• InChIKey: PVIJLUXKGBJNNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: piperazine-1-carbothioamide
• IUPAC Traditional name: piperazine-1-carbothioamide
• Synonyms: piperazine-1-carbothioamide

Database IDs

• MDL Number: MFCD04116544
• PubChem SID: 164314371
• PubChem CID: 4739638

CALCULATED PROPERTIES

• Acid pKa: 14.744733
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -2.8400943
• LogD (pH = 7.4): -1.1255535
• Log P: -0.56254053
• Molar Refractivity: 41.6823 cm^3
• Polarizability: 16.446402 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): -0.562

Product Information

• Purity: 95%