3-(butan-2-yl)-1-(2,6-diethylphenyl)thiourea

• ChemBase ID: 268772
• Molecular Formular: C15H24N2S
• Molecular Mass: 264.42946
• Monoisotopic Mass: 264.16601978
• SMILES: C(=S)(Nc1c(cccc1CC)CC)NC(CC)C
• Canonical SMILES: CCC(NC(=S)Nc1c(CC)cccc1CC)C
• InChI: InChI=1S/C15H24N2S/c1-5-11(4)16-15(18)17-14-12(6-2)9-8-10-13(14)7-3/h8-11H,5-7H2,1-4H3,(H2,16,17,18)
• InChIKey: SVRARWXEFNZPMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(butan-2-yl)-1-(2,6-diethylphenyl)thiourea
• IUPAC Traditional name: 1-(2,6-diethylphenyl)-3-(sec-butyl)thiourea
• Synonyms: 3-(butan-2-yl)-1-(2,6-diethylphenyl)thiourea

Database IDs

• MDL Number: MFCD12634921
• PubChem SID: 164324682
• PubChem CID: 20346973

CALCULATED PROPERTIES

• Acid pKa: 9.32637
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 5.2027802
• LogD (pH = 7.4): 5.197983
• Log P: 5.2028418
• Molar Refractivity: 85.4611 cm^3
• Polarizability: 32.509945 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.184

Product Information

• Purity: 95%