5-(piperidin-1-yl)-1,3,4-thiadiazol-2-amine

• ChemBase ID: 101692
• Molecular Formular: C7H12N4S
• Molecular Mass: 184.26198
• Monoisotopic Mass: 184.0782674
• SMILES: c1(sc(nn1)N)N1CCCCC1
• Canonical SMILES: Nc1nnc(s1)N1CCCCC1
• InChI: InChI=1S/C7H12N4S/c8-6-9-10-7(12-6)11-4-2-1-3-5-11/h1-5H2,(H2,8,9)
• InChIKey: ULKCIZIQEBWQFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(piperidin-1-yl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(piperidin-1-yl)-1,3,4-thiadiazol-2-amine
• Synonyms: 5-piperidin-1-yl-1,3,4-thiadiazol-2-amine

Database IDs

• CAS Number: 71125-46-7
• MDL Number: MFCD08273069
• PubChem SID: 162087604
• PubChem CID: 1500010

CALCULATED PROPERTIES

• Acid pKa: 16.251316
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2462555
• LogD (pH = 7.4): 1.2462757
• Log P: 1.2462759
• Molar Refractivity: 51.6068 cm^3
• Polarizability: 18.043985 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%