3-amino-1-[2-(piperidin-1-yl)ethyl]thiourea

• ChemBase ID: 52204
• Molecular Formular: C8H18N4S
• Molecular Mass: 202.32032
• Monoisotopic Mass: 202.1252176
• SMILES: NNC(=S)NCCN1CCCCC1
• Canonical SMILES: NNC(=S)NCCN1CCCCC1
• InChI: InChI=1S/C8H18N4S/c9-11-8(13)10-4-7-12-5-2-1-3-6-12/h1-7,9H2,(H2,10,11,13)
• InChIKey: ZGBPPUPQXGCBLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-[2-(piperidin-1-yl)ethyl]thiourea
• IUPAC Traditional name: 3-amino-1-[2-(piperidin-1-yl)ethyl]thiourea
• Synonyms: 4-(2-Piperidinoethyl)-3-thiosemicarbazide

Database IDs

• CAS Number: 32806-53-4
• MDL Number: MFCD00041231
• PubChem SID: 162056967
• PubChem CID: 2760462

CALCULATED PROPERTIES

• Acid pKa: 13.976431
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -2.4517035
• LogD (pH = 7.4): -0.67936367
• Log P: 0.32224676
• Molar Refractivity: 60.6754 cm^3
• Polarizability: 23.404356 Å^3
• Polar Surface Area: 53.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121-123°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false