5-(4-chlorophenyl)-2-(piperazin-1-yl)-6H-1,3,4-thiadiazine

• ChemBase ID: 118477
• Molecular Formular: C13H15ClN4S
• Molecular Mass: 294.803
• Monoisotopic Mass: 294.07059518
• SMILES: C1(=NN=C(CS1)c1ccc(cc1)Cl)N1CCNCC1
• Canonical SMILES: Clc1ccc(cc1)C1=NN=C(SC1)N1CCNCC1
• InChI: InChI=1S/C13H15ClN4S/c14-11-3-1-10(2-4-11)12-9-19-13(17-16-12)18-7-5-15-6-8-18/h1-4,15H,5-9H2
• InChIKey: HYGWHCUSDXHUGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorophenyl)-2-(piperazin-1-yl)-6H-1,3,4-thiadiazine
• IUPAC Traditional name: 5-(4-chlorophenyl)-2-(piperazin-1-yl)-6H-1,3,4-thiadiazine
• Synonyms: 5-(4-chlorophenyl)-2-piperazin-1-yl-6H-1,3,4-thiadiazine dihydrochloride

Database IDs

• PubChem SID: 162107232
• PubChem CID: 45496778

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.98228186
• LogD (pH = 7.4): 0.5642837
• Log P: 1.9981512
• Molar Refractivity: 80.7003 cm^3
• Polarizability: 30.827557 Å^3
• Polar Surface Area: 39.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.398

Product Information

• Purity: 95+%
• Salt Data: 2 HCl