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

• ChemBase ID: 118473
• Molecular Formular: C8H14N4S
• Molecular Mass: 198.28856
• Monoisotopic Mass: 198.09391747
• SMILES: C1(=NN=C(CS1)C)N1CCNCC1
• Canonical SMILES: CC1=NN=C(SC1)N1CCNCC1
• InChI: InChI=1S/C8H14N4S/c1-7-6-13-8(11-10-7)12-4-2-9-3-5-12/h9H,2-6H2,1H3
• InChIKey: UMFZOJLAVOSHQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107434
• PubChem CID: 45496774

CALCULATED PROPERTIES

• Acid pKa: 18.448982
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.010941
• LogD (pH = 7.4): -1.4643745
• Log P: -0.030506987
• Molar Refractivity: 55.6295 cm^3
• Polarizability: 21.221777 Å^3
• Polar Surface Area: 39.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.144

Product Information

• Purity: 95+%
• Salt Data: 2 HCl