4-(4-chlorophenyl)piperazine-1-carbothioamide

• ChemBase ID: 268195
• Molecular Formular: C11H14ClN3S
• Molecular Mass: 255.76696
• Monoisotopic Mass: 255.05969614
• SMILES: C(=S)(N1CCN(c2ccc(cc2)Cl)CC1)N
• Canonical SMILES: NC(=S)N1CCN(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C11H14ClN3S/c12-9-1-3-10(4-2-9)14-5-7-15(8-6-14)11(13)16/h1-4H,5-8H2,(H2,13,16)
• InChIKey: CRDZSEHZNBCBHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)piperazine-1-carbothioamide
• IUPAC Traditional name: 4-(4-chlorophenyl)piperazine-1-carbothioamide
• Synonyms: 4-(4-chlorophenyl)piperazine-1-carbothioamide

Database IDs

• MDL Number: MFCD11102026
• PubChem SID: 164324105
• PubChem CID: 43135347

CALCULATED PROPERTIES

• Acid pKa: 14.744043
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.31499
• LogD (pH = 7.4): 2.3156636
• Log P: 2.3156724
• Molar Refractivity: 72.2803 cm^3
• Polarizability: 27.50374 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 2.328

Product Information

• Purity: 95%