tert-butyl 4-(carbamothioylmethyl)piperazine-1-carboxylate

• ChemBase ID: 117306
• Molecular Formular: C11H21N3O2S
• Molecular Mass: 259.36834
• Monoisotopic Mass: 259.13544793
• SMILES: C(=O)(N1CCN(CC(=S)N)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)CC(=S)N)OC(C)(C)C
• InChI: InChI=1S/C11H21N3O2S/c1-11(2,3)16-10(15)14-6-4-13(5-7-14)8-9(12)17/h4-8H2,1-3H3,(H2,12,17)
• InChIKey: PZMRLAGHAAUVBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(carbamothioylmethyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(carbamothioylmethyl)piperazine-1-carboxylate
• Synonyms: 4-Thiocarbamoylmethyl-piperazine-1-carboxylic acid tert-butyl ester

Database IDs

• MDL Number: MFCD11007745
• PubChem SID: 162102423
• PubChem CID: 18186561

CALCULATED PROPERTIES

• Acid pKa: 12.022307
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0495211
• LogD (pH = 7.4): 0.33982038
• Log P: 0.49834445
• Molar Refractivity: 71.6363 cm^3
• Polarizability: 28.261442 Å^3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.242

Product Information

• Purity: 95+%