3-dodecyl-1-phenylthiourea

• ChemBase ID: 52111
• Molecular Formular: C19H32N2S
• Molecular Mass: 320.53578
• Monoisotopic Mass: 320.22862003
• SMILES: N(C(=S)Nc1ccccc1)CCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCNC(=S)Nc1ccccc1
• InChI: InChI=1S/C19H32N2S/c1-2-3-4-5-6-7-8-9-10-14-17-20-19(22)21-18-15-12-11-13-16-18/h11-13,15-16H,2-10,14,17H2,1H3,(H2,20,21,22)
• InChIKey: UXXVTHRQMWWTIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-dodecyl-1-phenylthiourea
• IUPAC Traditional name: 3-dodecyl-1-phenylthiourea
• Synonyms: 1-Dodecyl-3-phenyl-2-thiourea

Database IDs

• CAS Number: 63980-78-9
• MDL Number: MFCD00022121
• PubChem SID: 162056874
• PubChem CID: 2758732

CALCULATED PROPERTIES

• Acid pKa: 9.491687
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 6.8713617
• LogD (pH = 7.4): 6.868077
• Log P: 6.8714046
• Molar Refractivity: 103.1669 cm^3
• Polarizability: 40.059864 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 68-71°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false