5-cyclobutyl-1,3,4-thiadiazol-2-amine

• ChemBase ID: 124733
• Molecular Formular: C6H9N3S
• Molecular Mass: 155.22076
• Monoisotopic Mass: 155.0517183
• SMILES: s1c(nnc1N)C1CCC1
• Canonical SMILES: Nc1nnc(s1)C1CCC1
• InChI: InChI=1S/C6H9N3S/c7-6-9-8-5(10-6)4-2-1-3-4/h4H,1-3H2,(H2,7,9)
• InChIKey: ROBHTWLKDVLHNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclobutyl-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-cyclobutyl-1,3,4-thiadiazol-2-amine
• Synonyms: 5-cyclobutyl-1,3,4-thiadiazol-2-amine

Database IDs

• CAS Number: 56882-73-6
• MDL Number: MFCD08236300
• PubChem SID: 162219086
• PubChem CID: 16450167

CALCULATED PROPERTIES

• Acid pKa: 14.979201
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.95102674
• LogD (pH = 7.4): 0.95104533
• Log P: 0.9510456
• Molar Refractivity: 42.0038 cm^3
• Polarizability: 14.984302 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true