3-amino-1-(1-benzylpiperidin-4-yl)thiourea

• ChemBase ID: 230571
• Molecular Formular: C13H20N4S
• Molecular Mass: 264.3897
• Monoisotopic Mass: 264.14086766
• SMILES: C(=S)(NC1CCN(Cc2ccccc2)CC1)NN
• Canonical SMILES: NNC(=S)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C13H20N4S/c14-16-13(18)15-12-6-8-17(9-7-12)10-11-4-2-1-3-5-11/h1-5,12H,6-10,14H2,(H2,15,16,18)
• InChIKey: BMUIEDMPHSKQQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(1-benzylpiperidin-4-yl)thiourea
• IUPAC Traditional name: 3-amino-1-(1-benzylpiperidin-4-yl)thiourea
• Synonyms: N-(1-benzylpiperidin-4-yl)hydrazinecarbothioamide

Database IDs

• MDL Number: MFCD03957582
• PubChem SID: 164286481
• PubChem CID: 2429002

CALCULATED PROPERTIES

• Acid pKa: 13.906861
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -1.6839801
• LogD (pH = 7.4): 0.075997695
• Log P: 1.2045153
• Molar Refractivity: 80.578 cm^3
• Polarizability: 31.178173 Å^3
• Polar Surface Area: 53.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 0.67

Product Information

• Purity: 95%