(4-ethylphenyl)thiourea

• ChemBase ID: 52120
• Molecular Formular: C9H12N2S
• Molecular Mass: 180.26998
• Monoisotopic Mass: 180.07211939
• SMILES: N(C(=S)N)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)NC(=S)N
• InChI: InChI=1S/C9H12N2S/c1-2-7-3-5-8(6-4-7)11-9(10)12/h3-6H,2H2,1H3,(H3,10,11,12)
• InChIKey: NTABUDGUFJFVNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-ethylphenyl)thiourea
• IUPAC Traditional name: 4-ethylphenylthiourea
• Synonyms: 1-(4-Ethylphenyl)-2-thiourea; (4-ethylphenyl)thiourea

Database IDs

• CAS Number: 22265-78-7
• MDL Number: MFCD00060460
• PubChem SID: 162056883
• PubChem CID: 2758896

CALCULATED PROPERTIES

• Acid pKa: 9.63156
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.7252398
• LogD (pH = 7.4): 2.7228568
• Log P: 2.7252703
• Molar Refractivity: 57.2308 cm^3
• Polarizability: 21.508753 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C; 138°C
• Hydrophobicity(logP): 1.773

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%