(2-ethyl-6-methylphenyl)thiourea

• ChemBase ID: 250556
• Molecular Formular: C10H14N2S
• Molecular Mass: 194.29656
• Monoisotopic Mass: 194.08776946
• SMILES: C(=S)(Nc1c(cccc1CC)C)N
• Canonical SMILES: CCc1cccc(c1NC(=S)N)C
• InChI: InChI=1S/C10H14N2S/c1-3-8-6-4-5-7(2)9(8)12-10(11)13/h4-6H,3H2,1-2H3,(H3,11,12,13)
• InChIKey: NOTVQPRXZSXDAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-ethyl-6-methylphenyl)thiourea
• IUPAC Traditional name: 2-ethyl-6-methylphenylthiourea
• Synonyms: N-(2-ethyl-6-methylphenyl)thiourea

Database IDs

• MDL Number: MFCD07352237
• PubChem SID: 164306466
• PubChem CID: 7064048

CALCULATED PROPERTIES

• Acid pKa: 9.488087
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 3.2386494
• LogD (pH = 7.4): 3.2353373
• Log P: 3.2386916
• Molar Refractivity: 62.272 cm^3
• Polarizability: 23.276505 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.152

Product Information

• Purity: 95%