3-heptyl-1-phenylthiourea

• ChemBase ID: 52123
• Molecular Formular: C14H22N2S
• Molecular Mass: 250.40288
• Monoisotopic Mass: 250.15036971
• SMILES: N(C(=S)Nc1ccccc1)CCCCCCC
• Canonical SMILES: CCCCCCCNC(=S)Nc1ccccc1
• InChI: InChI=1S/C14H22N2S/c1-2-3-4-5-9-12-15-14(17)16-13-10-7-6-8-11-13/h6-8,10-11H,2-5,9,12H2,1H3,(H2,15,16,17)
• InChIKey: KDENPZDEEVSRQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-heptyl-1-phenylthiourea
• IUPAC Traditional name: 3-heptyl-1-phenylthiourea
• Synonyms: 1-Heptyl-3-phenyl-2-thiourea

Database IDs

• CAS Number: 79425-04-0
• MDL Number: MFCD00060426
• PubChem SID: 162056886
• PubChem CID: 2759262

CALCULATED PROPERTIES

• Acid pKa: 9.491687
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 4.6485186
• LogD (pH = 7.4): 4.6452336
• Log P: 4.6485615
• Molar Refractivity: 80.1619 cm^3
• Polarizability: 30.825258 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false