3-hexyl-1-phenylthiourea

• ChemBase ID: 52125
• Molecular Formular: C13H20N2S
• Molecular Mass: 236.3763
• Monoisotopic Mass: 236.13471965
• SMILES: N(C(=S)Nc1ccccc1)CCCCCC
• Canonical SMILES: CCCCCCNC(=S)Nc1ccccc1
• InChI: InChI=1S/C13H20N2S/c1-2-3-4-8-11-14-13(16)15-12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3,(H2,14,15,16)
• InChIKey: WSHZXAKBZYJLTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hexyl-1-phenylthiourea
• IUPAC Traditional name: 3-hexyl-1-phenylthiourea
• Synonyms: 1-Hexyl-3-phenyl-2-thiourea

Database IDs

• CAS Number: 15153-13-6
• MDL Number: MFCD00060425
• PubChem SID: 162056888
• PubChem CID: 2759282

CALCULATED PROPERTIES

• Acid pKa: 9.491687
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 4.20395
• LogD (pH = 7.4): 4.200665
• Log P: 4.203993
• Molar Refractivity: 75.5609 cm^3
• Polarizability: 28.978382 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-77°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false