N-(2,6-diethylphenyl)-4-methylpiperazine-1-carbothioamide

• ChemBase ID: 268733
• Molecular Formular: C16H25N3S
• Molecular Mass: 291.4548
• Monoisotopic Mass: 291.17691882
• SMILES: C(=S)(Nc1c(cccc1CC)CC)N1CCN(CC1)C
• Canonical SMILES: CCc1cccc(c1NC(=S)N1CCN(CC1)C)CC
• InChI: InChI=1S/C16H25N3S/c1-4-13-7-6-8-14(5-2)15(13)17-16(20)19-11-9-18(3)10-12-19/h6-8H,4-5,9-12H2,1-3H3,(H,17,20)
• InChIKey: NSSJBDBHWHRTIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,6-diethylphenyl)-4-methylpiperazine-1-carbothioamide
• IUPAC Traditional name: N-(2,6-diethylphenyl)-4-methylpiperazine-1-carbothioamide
• Synonyms: N-(2,6-diethylphenyl)-4-methylpiperazine-1-carbothioamide

Database IDs

• MDL Number: MFCD13677265
• PubChem SID: 164324643
• PubChem CID: 43384654

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.4385145
• LogD (pH = 7.4): 3.8181949
• Log P: 3.977732
• Molar Refractivity: 92.7165 cm^3
• Polarizability: 35.135315 Å^3
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.318621
• H Acceptors: 1
• H Donor: 1

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.103

Product Information

• Purity: 95%