4-methyl-N-[2-(propan-2-yl)phenyl]piperazine-1-carbothioamide

• ChemBase ID: 268853
• Molecular Formular: C15H23N3S
• Molecular Mass: 277.42822
• Monoisotopic Mass: 277.16126875
• SMILES: C(=S)(N1CCN(CC1)C)Nc1c(C(C)C)cccc1
• Canonical SMILES: CN1CCN(CC1)C(=S)Nc1ccccc1C(C)C
• InChI: InChI=1S/C15H23N3S/c1-12(2)13-6-4-5-7-14(13)16-15(19)18-10-8-17(3)9-11-18/h4-7,12H,8-11H2,1-3H3,(H,16,19)
• InChIKey: CFEARSPMYBWDRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-[2-(propan-2-yl)phenyl]piperazine-1-carbothioamide
• IUPAC Traditional name: N-(2-isopropylphenyl)-4-methylpiperazine-1-carbothioamide
• Synonyms: 4-methyl-N-[2-(propan-2-yl)phenyl]piperazine-1-carbothioamide

Database IDs

• MDL Number: MFCD04717281
• PubChem SID: 164324763
• PubChem CID: 43384653

CALCULATED PROPERTIES

• Acid pKa: 9.316203
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7747551
• LogD (pH = 7.4): 3.1494312
• Log P: 3.306761
• Molar Refractivity: 87.6229 cm^3
• Polarizability: 33.368507 Å^3
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.474

Product Information

• Purity: 95%