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

• ChemBase ID: 118479
• Molecular Formular: C11H14N4S2
• Molecular Mass: 266.38566
• Monoisotopic Mass: 266.06598847
• SMILES: C1(=NN=C(c2sccc2)CS1)N1CCNCC1
• Canonical SMILES: N1CCN(CC1)C1=NN=C(CS1)c1cccs1
• InChI: InChI=1S/C11H14N4S2/c1-2-10(16-7-1)9-8-17-11(14-13-9)15-5-3-12-4-6-15/h1-2,7,12H,3-6,8H2
• InChIKey: SYLNCRLENBECIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107355
• PubChem CID: 45496780

CALCULATED PROPERTIES

• Acid pKa: 19.884323
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6734449
• LogD (pH = 7.4): -0.12687957
• Log P: 1.3069879
• Molar Refractivity: 72.7854 cm^3
• Polarizability: 27.632053 Å^3
• Polar Surface Area: 39.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.986

Product Information

• Purity: 95+%
• Salt Data: 2 HCl