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

• ChemBase ID: 118474
• Molecular Formular: C13H16N4S
• Molecular Mass: 260.35794
• Monoisotopic Mass: 260.10956753
• SMILES: C1(=NN=C(CS1)c1ccccc1)N1CCNCC1
• Canonical SMILES: N1CCN(CC1)C1=NN=C(CS1)c1ccccc1
• InChI: InChI=1S/C13H16N4S/c1-2-4-11(5-3-1)12-10-18-13(16-15-12)17-8-6-14-7-9-17/h1-5,14H,6-10H2
• InChIKey: SIJRFUNQWYFTHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162106903
• PubChem CID: 45496775

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5863265
• LogD (pH = 7.4): -0.03976095
• Log P: 1.3941065
• Molar Refractivity: 75.8955 cm^3
• Polarizability: 28.95774 Å^3
• Polar Surface Area: 39.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.806

Product Information

• Purity: 95+%
• Salt Data: 2 HCl