(3-phenylpropyl)thiourea

• ChemBase ID: 52197
• Molecular Formular: C10H14N2S
• Molecular Mass: 194.29656
• Monoisotopic Mass: 194.08776946
• SMILES: N(C(=S)N)CCCc1ccccc1
• Canonical SMILES: NC(=S)NCCCc1ccccc1
• InChI: InChI=1S/C10H14N2S/c11-10(13)12-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H3,11,12,13)
• InChIKey: AGWZOAHAJCELJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-phenylpropyl)thiourea
• IUPAC Traditional name: 3-phenylpropylthiourea
• Synonyms: 1-(3-Phenylpropyl)-2-thiourea

Database IDs

• CAS Number: 93168-20-8
• MDL Number: MFCD00060471
• PubChem SID: 162056960
• PubChem CID: 2760407

CALCULATED PROPERTIES

• Acid pKa: 13.191681
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.207414
• LogD (pH = 7.4): 2.2074132
• Log P: 2.2074149
• Molar Refractivity: 59.9988 cm^3
• Polarizability: 23.441038 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false