3-amino-1-(2-ethyl-6-methylphenyl)thiourea

• ChemBase ID: 250560
• Molecular Formular: C10H15N3S
• Molecular Mass: 209.3112
• Monoisotopic Mass: 209.0986685
• SMILES: C(=S)(Nc1c(cccc1CC)C)NN
• Canonical SMILES: NNC(=S)Nc1c(C)cccc1CC
• InChI: InChI=1S/C10H15N3S/c1-3-8-6-4-5-7(2)9(8)12-10(14)13-11/h4-6H,3,11H2,1-2H3,(H2,12,13,14)
• InChIKey: KWYFZSLHEZWKHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(2-ethyl-6-methylphenyl)thiourea
• IUPAC Traditional name: 3-amino-1-(2-ethyl-6-methylphenyl)thiourea
• Synonyms: N-(2-ethyl-6-methylphenyl)hydrazinecarbothioamide

Database IDs

• MDL Number: MFCD03450498
• PubChem SID: 164306470
• PubChem CID: 3269074

CALCULATED PROPERTIES

• Acid pKa: 9.448925
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 2.935843
• LogD (pH = 7.4): 2.9384658
• Log P: 2.942216
• Molar Refractivity: 66.7561 cm^3
• Polarizability: 24.696356 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.786

Product Information

• Purity: 95%