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

• ChemBase ID: 52205
• Molecular Formular: C8H17N3S
• Molecular Mass: 187.30568
• Monoisotopic Mass: 187.11431856
• SMILES: N(C(=S)N)CCN1CCCCC1
• Canonical SMILES: NC(=S)NCCN1CCCCC1
• InChI: InChI=1S/C8H17N3S/c9-8(12)10-4-7-11-5-2-1-3-6-11/h1-7H2,(H3,9,10,12)
• InChIKey: ANIWOJALUCBCGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(piperidin-1-yl)ethyl]thiourea
• IUPAC Traditional name: 2-(piperidin-1-yl)ethylthiourea
• Synonyms: 1-(2-Piperidinoethyl)-2-thiourea

Database IDs

• CAS Number: 206761-87-7
• MDL Number: MFCD00070655
• PubChem SID: 162056968
• PubChem CID: 2760463

CALCULATED PROPERTIES

• Acid pKa: 13.159411
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -2.272001
• LogD (pH = 7.4): -0.5240951
• Log P: 0.61872244
• Molar Refractivity: 56.1913 cm^3
• Polarizability: 21.9786 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111-113°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false