1-phenyl-3-propylthiourea

• ChemBase ID: 52196
• Molecular Formular: C10H14N2S
• Molecular Mass: 194.29656
• Monoisotopic Mass: 194.08776946
• SMILES: N(C(=S)NCCC)c1ccccc1
• Canonical SMILES: CCCNC(=S)Nc1ccccc1
• InChI: InChI=1S/C10H14N2S/c1-2-8-11-10(13)12-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H2,11,12,13)
• InChIKey: HZPCVTKJHKWEDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-3-propylthiourea
• IUPAC Traditional name: 1-phenyl-3-propylthiourea
• Synonyms: 1-Phenyl-3-propyl-2-thiourea

Database IDs

• CAS Number: 13140-47-1
• MDL Number: MFCD00022138
• PubChem SID: 162056959
• PubChem CID: 2760408

CALCULATED PROPERTIES

• Acid pKa: 9.491689
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.8702438
• LogD (pH = 7.4): 2.8669589
• Log P: 2.8702867
• Molar Refractivity: 61.7579 cm^3
• Polarizability: 23.437906 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64-66°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false