(piperazin-1-yl)thiourea

• ChemBase ID: 91276
• Molecular Formular: C5H12N4S
• Molecular Mass: 160.24058
• Monoisotopic Mass: 160.0782674
• SMILES: N1(NC(=S)N)CCNCC1
• Canonical SMILES: NC(=S)NN1CCNCC1
• InChI: InChI=1S/C5H12N4S/c6-5(10)8-9-3-1-7-2-4-9/h7H,1-4H2,(H3,6,8,10)
• InChIKey: TWBOKWDRJBMQEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (piperazin-1-yl)thiourea
• IUPAC Traditional name: piperazin-1-ylthiourea
• Synonyms: 1-Piperazin-1-ylthiourea

Database IDs

• MDL Number: MFCD08445672
• PubChem SID: 162077980
• PubChem CID: 26967160

CALCULATED PROPERTIES

• Acid pKa: 14.284186
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -4.142055
• LogD (pH = 7.4): -2.6199982
• Log P: -1.1405982
• Molar Refractivity: 44.9823 cm^3
• Polarizability: 17.874165 Å^3
• Polar Surface Area: 53.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true