(1-benzylpiperidin-4-yl)thiourea

• ChemBase ID: 263683
• Molecular Formular: C13H19N3S
• Molecular Mass: 249.37506
• Monoisotopic Mass: 249.12996862
• SMILES: C(=S)(NC1CCN(Cc2ccccc2)CC1)N
• Canonical SMILES: NC(=S)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C13H19N3S/c14-13(17)15-12-6-8-16(9-7-12)10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H3,14,15,17)
• InChIKey: XAKQWJCBJYLSBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-benzylpiperidin-4-yl)thiourea
• IUPAC Traditional name: 1-benzylpiperidin-4-ylthiourea
• Synonyms: (1-benzylpiperidin-4-yl)thiourea

Database IDs

• CAS Number: 196199-56-1
• MDL Number: MFCD10693875
• PubChem SID: 164319593
• PubChem CID: 10848254

CALCULATED PROPERTIES

• Acid pKa: 14.064992
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.3779067
• LogD (pH = 7.4): 0.37259513
• Log P: 1.500991
• Molar Refractivity: 76.0939 cm^3
• Polarizability: 29.757288 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.152

Product Information

• Purity: 95%