octylthiourea

• ChemBase ID: 52176
• Molecular Formular: C9H20N2S
• Molecular Mass: 188.3335
• Monoisotopic Mass: 188.13471965
• SMILES: N(C(=S)N)CCCCCCCC
• Canonical SMILES: CCCCCCCCNC(=S)N
• InChI: InChI=1S/C9H20N2S/c1-2-3-4-5-6-7-8-11-9(10)12/h2-8H2,1H3,(H3,10,11,12)
• InChIKey: QAKUNEDFMJPMGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octylthiourea
• IUPAC Traditional name: octylthiourea
• Synonyms: 1-Octyl-2-thiourea

Database IDs

• CAS Number: 13281-03-3
• MDL Number: MFCD00060473
• PubChem SID: 162056939
• PubChem CID: 1810728

CALCULATED PROPERTIES

• Acid pKa: 13.191987
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.8518846
• LogD (pH = 7.4): 2.851884
• Log P: 2.8518856
• Molar Refractivity: 58.3078 cm^3
• Polarizability: 23.039263 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94-96°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false