3-amino-1-(piperidin-1-yl)thiourea

• ChemBase ID: 78476
• Molecular Formular: C6H14N4S
• Molecular Mass: 174.26716
• Monoisotopic Mass: 174.09391747
• SMILES: N1(NC(=S)NN)CCCCC1
• Canonical SMILES: NNC(=S)NN1CCCCC1
• InChI: InChI=1S/C6H14N4S/c7-8-6(11)9-10-4-2-1-3-5-10/h1-5,7H2,(H2,8,9,11)
• InChIKey: ZBIUNSHBFMMYCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(piperidin-1-yl)thiourea
• IUPAC Traditional name: 3-amino-1-(piperidin-1-yl)thiourea
• Synonyms: 4-(N-Piperidino)-thiosemicarbazide

Database IDs

• CAS Number: 91469-16-8
• MDL Number: MFCD05724011
• PubChem SID: 162043243
• PubChem CID: 40468289

CALCULATED PROPERTIES

• Acid pKa: 14.249563
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -0.063787796
• LogD (pH = 7.4): -0.05094556
• Log P: -0.05077938
• Molar Refractivity: 50.853 cm^3
• Polarizability: 19.619356 Å^3
• Polar Surface Area: 53.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-171°C