2-[4-(1-carbamothioyl-1-methylethyl)piperazin-1-yl]-2-methylpropanethioamide

• ChemBase ID: 281499
• Molecular Formular: C12H24N4S2
• Molecular Mass: 288.47576
• Monoisotopic Mass: 288.14423879
• SMILES: N1(C(C(=S)N)(C)C)CCN(C(C(=S)N)(C)C)CC1
• Canonical SMILES: NC(=S)C(N1CCN(CC1)C(C(=S)N)(C)C)(C)C
• InChI: InChI=1S/C12H24N4S2/c1-11(2,9(13)17)15-5-7-16(8-6-15)12(3,4)10(14)18/h5-8H2,1-4H3,(H2,13,17)(H2,14,18)
• InChIKey: BUIYCFDLNJAYDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1-carbamothioyl-1-methylethyl)piperazin-1-yl]-2-methylpropanethioamide
• IUPAC Traditional name: 2-[4-(1-carbamothioyl-1-methylethyl)piperazin-1-yl]-2-methylpropanethioamide
• Synonyms: 2-[4-(2-amino-1,1-dimethyl-2-thioxoethyl)piperazin-1-yl]-2-methylpropanethioamide

Database IDs

• MDL Number: MFCD12913279
• PubChem SID: 180667030
• PubChem CID: 45792631

CALCULATED PROPERTIES

• Acid pKa: 11.1613865
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7234032
• LogD (pH = 7.4): 0.0011019247
• Log P: 1.1621698
• Molar Refractivity: 86.248 cm^3
• Polarizability: 34.329784 Å^3
• Polar Surface Area: 58.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.294

Product Information

• Purity: 95%