3-amino-1-(4-butylphenyl)thiourea

• ChemBase ID: 230589
• Molecular Formular: C11H17N3S
• Molecular Mass: 223.33778
• Monoisotopic Mass: 223.11431856
• SMILES: C(=S)(Nc1ccc(cc1)CCCC)NN
• Canonical SMILES: CCCCc1ccc(cc1)NC(=S)NN
• InChI: InChI=1S/C11H17N3S/c1-2-3-4-9-5-7-10(8-6-9)13-11(15)14-12/h5-8H,2-4,12H2,1H3,(H2,13,14,15)
• InChIKey: LSTINUWHSDZHIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(4-butylphenyl)thiourea
• IUPAC Traditional name: 3-amino-1-(4-butylphenyl)thiourea
• Synonyms: N-(4-butylphenyl)hydrazinecarbothioamide

Database IDs

• MDL Number: MFCD03655892
• PubChem SID: 164286499
• PubChem CID: 2386032

CALCULATED PROPERTIES

• Acid pKa: 9.565289
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 3.3115692
• LogD (pH = 7.4): 3.3150413
• Log P: 3.317932
• Molar Refractivity: 70.9169 cm^3
• Polarizability: 26.62076 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 2.345

Product Information

• Purity: 95%