(1-methylpiperidin-4-yl)thiourea

• ChemBase ID: 269415
• Molecular Formular: C7H15N3S
• Molecular Mass: 173.2791
• Monoisotopic Mass: 173.0986685
• SMILES: C(=S)(NC1CCN(CC1)C)N
• Canonical SMILES: CN1CCC(CC1)NC(=S)N
• InChI: InChI=1S/C7H15N3S/c1-10-4-2-6(3-5-10)9-7(8)11/h6H,2-5H2,1H3,(H3,8,9,11)
• InChIKey: MSTNCTVIENDXHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12167319
• PubChem SID: 164325325
• PubChem CID: 23041969

CALCULATED PROPERTIES

• Acid pKa: 14.064992
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -3.0256715
• LogD (pH = 7.4): -1.26202
• Log P: -0.22348209
• Molar Refractivity: 51.4813 cm^3
• Polarizability: 20.133919 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.636

Product Information

• Purity: 95%