5-(3-aminopropyl)-1,3,4-thiadiazol-2-amine dihydrochloride

• ChemBase ID: 55227
• Molecular Formular: C5H12Cl2N4S
• Molecular Mass: 231.14658
• Monoisotopic Mass: 230.01597276
• SMILES: s1c(nnc1CCCN)N.Cl.Cl
• Canonical SMILES: NCCCc1nnc(s1)N.Cl.Cl
• InChI: InChI=1S/C5H10N4S.2ClH/c6-3-1-2-4-8-9-5(7)10-4;;/h1-3,6H2,(H2,7,9);2*1H
• InChIKey: JCZQSKCKZKFAOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-aminopropyl)-1,3,4-thiadiazol-2-amine dihydrochloride
• IUPAC Traditional name: 5-(3-aminopropyl)-1,3,4-thiadiazol-2-amine dihydrochloride
• Synonyms: 5-(3-Aminopropyl)-1,3,4-thiadiazol-2-amine dihydrochloride

Database IDs

• CAS Number: 182125-23-1
• MDL Number: MFCD13857420
• PubChem SID: 162059990
• PubChem CID: 46786003

CALCULATED PROPERTIES

• Acid pKa: 15.044072
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.6917095
• LogD (pH = 7.4): -3.1674511
• Log P: -0.6717752
• Molar Refractivity: 42.8177 cm^3
• Polarizability: 15.39668 Å^3
• Polar Surface Area: 77.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false