tert-butyl 4-carbamothioylpiperazine-1-carboxylate

• ChemBase ID: 69069
• Molecular Formular: C10H19N3O2S
• Molecular Mass: 245.34176
• Monoisotopic Mass: 245.11979786
• SMILES: N1(CCN(CC1)C(=S)N)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)C(=S)N)OC(C)(C)C
• InChI: InChI=1S/C10H19N3O2S/c1-10(2,3)15-9(14)13-6-4-12(5-7-13)8(11)16/h4-7H2,1-3H3,(H2,11,16)
• InChIKey: JBKRAGACGOPWFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-carbamothioylpiperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-carbamothioylpiperazine-1-carboxylate
• Synonyms: tert-butyl 4-carbamothioylpiperazine-1-carboxylate; 1-Boc-4-Carbamothioylpiperazine

Database IDs

• CAS Number: 196811-66-2
• MDL Number: MFCD07787249
• PubChem SID: 162034798
• PubChem CID: 12093220

CALCULATED PROPERTIES

• Acid pKa: 14.743954
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.7206526
• LogD (pH = 7.4): 0.7206526
• Log P: 0.7206526
• Molar Refractivity: 66.6774 cm^3
• Polarizability: 26.041906 Å^3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): 1.425

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%