1,3-dioctylthiourea

• ChemBase ID: 52415
• Molecular Formular: C17H36N2S
• Molecular Mass: 300.54614
• Monoisotopic Mass: 300.25992016
• SMILES: N(C(=S)NCCCCCCCC)CCCCCCCC
• Canonical SMILES: CCCCCCCCNC(=S)NCCCCCCCC
• InChI: InChI=1S/C17H36N2S/c1-3-5-7-9-11-13-15-18-17(20)19-16-14-12-10-8-6-4-2/h3-16H2,1-2H3,(H2,18,19,20)
• InChIKey: RNGRBOULPSEYNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dioctylthiourea
• IUPAC Traditional name: 1,3-dioctylthiourea
• Synonyms: sym-DI-n-OCTYLTHIOUREA; 1,3-Dioctyl-2-thiourea

Database IDs

• CAS Number: 34853-57-1
• MDL Number: MFCD00022142
• PubChem SID: 162057178
• PubChem CID: 2758677

CALCULATED PROPERTIES

• Acid pKa: 12.412415
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 6.177733
• LogD (pH = 7.4): 6.1777287
• Log P: 6.1777353
• Molar Refractivity: 95.4821 cm^3
• Polarizability: 37.812347 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 53-55°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

DETAILS

MP Biomedicals - 05212692

MP Biomedicals Rare Chemical collection