N-tert-butyl-2-[4-(carbamothioylmethyl)piperazin-1-yl]acetamide

• ChemBase ID: 250657
• Molecular Formular: C12H24N4OS
• Molecular Mass: 272.41016
• Monoisotopic Mass: 272.16708241
• SMILES: C(=O)(NC(C)(C)C)CN1CCN(CC(=S)N)CC1
• Canonical SMILES: O=C(NC(C)(C)C)CN1CCN(CC1)CC(=S)N
• InChI: InChI=1S/C12H24N4OS/c1-12(2,3)14-11(17)9-16-6-4-15(5-7-16)8-10(13)18/h4-9H2,1-3H3,(H2,13,18)(H,14,17)
• InChIKey: GPFXGISLMAMSAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-2-[4-(carbamothioylmethyl)piperazin-1-yl]acetamide
• IUPAC Traditional name: N-tert-butyl-2-[4-(carbamothioylmethyl)piperazin-1-yl]acetamide
• Synonyms: 2-[4-(2-amino-2-thioxoethyl)piperazin-1-yl]-N-(tert-butyl)acetamide

Database IDs

• MDL Number: MFCD07355845
• PubChem SID: 164306567
• PubChem CID: 7131336

CALCULATED PROPERTIES

• Acid pKa: 12.020903
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.689345
• LogD (pH = 7.4): -0.96888053
• Log P: -0.45312425
• Molar Refractivity: 78.545 cm^3
• Polarizability: 30.934816 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): -0.612

Product Information

• Purity: 95%