(piperidin-1-yl)thiourea

• ChemBase ID: 91252
• Molecular Formular: C6H13N3S
• Molecular Mass: 159.25252
• Monoisotopic Mass: 159.08301843
• SMILES: N1(CCCCC1)NC(=S)N
• Canonical SMILES: NC(=S)NN1CCCCC1
• InChI: InChI=1S/C6H13N3S/c7-6(10)8-9-4-2-1-3-5-9/h1-5H2,(H3,7,8,10)
• InChIKey: AGXIQMNTYTZQLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (piperidin-1-yl)thiourea
• IUPAC Traditional name: piperidin-1-ylthiourea
• Synonyms: 1-Piperidin-1-ylthiourea

Database IDs

• MDL Number: MFCD08445674
• PubChem SID: 162077956
• PubChem CID: 12106605

CALCULATED PROPERTIES

• Acid pKa: 14.295529
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.2416502
• LogD (pH = 7.4): 0.24564517
• Log P: 0.2456963
• Molar Refractivity: 46.3689 cm^3
• Polarizability: 18.19103 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true