(4-propylphenyl)thiourea

• ChemBase ID: 85471
• Molecular Formular: C10H14N2S
• Molecular Mass: 194.29656
• Monoisotopic Mass: 194.08776946
• SMILES: N(c1ccc(cc1)CCC)C(=S)N
• Canonical SMILES: CCCc1ccc(cc1)NC(=S)N
• InChI: InChI=1S/C10H14N2S/c1-2-3-8-4-6-9(7-5-8)12-10(11)13/h4-7H,2-3H2,1H3,(H3,11,12,13)
• InChIKey: CCWKBXNBOGLFHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-propylphenyl)thiourea
• IUPAC Traditional name: 4-propylphenylthiourea
• Synonyms: N-(4-propylphenyl)thiourea

Database IDs

• CAS Number: 175205-18-2
• MDL Number: MFCD00052484
• PubChem SID: 162072587
• PubChem CID: 2795397

CALCULATED PROPERTIES

• Acid pKa: 9.630692
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 3.1698084
• LogD (pH = 7.4): 3.1674206
• Log P: 3.169839
• Molar Refractivity: 61.8318 cm^3
• Polarizability: 23.355246 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.302

Product Information

• Purity: 95%; 97%