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

• ChemBase ID: 270015
• Molecular Formular: C9H13N5S
• Molecular Mass: 223.29802
• Monoisotopic Mass: 223.08916644
• SMILES: c1(N2CCN(C(=S)N)CC2)ncccn1
• Canonical SMILES: NC(=S)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C9H13N5S/c10-8(15)13-4-6-14(7-5-13)9-11-2-1-3-12-9/h1-3H,4-7H2,(H2,10,15)
• InChIKey: JFQQCLFERGTRQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09805395
• PubChem SID: 164325925
• PubChem CID: 20112893

CALCULATED PROPERTIES

• Acid pKa: 14.743991
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.46478364
• LogD (pH = 7.4): 0.46687648
• Log P: 0.4669033
• Molar Refractivity: 64.0858 cm^3
• Polarizability: 23.86638 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.269

Product Information

• Purity: 95%