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

• ChemBase ID: 55490
• Molecular Formular: C5H12Cl2N4S
• Molecular Mass: 231.14658
• Monoisotopic Mass: 230.01597276
• SMILES: s1c(nnc1N)C(N)(C)C.Cl.Cl
• Canonical SMILES: Nc1nnc(s1)C(N)(C)C.Cl.Cl
• InChI: InChI=1S/C5H10N4S.2ClH/c1-5(2,7)3-8-9-4(6)10-3;;/h7H2,1-2H3,(H2,6,9);2*1H
• InChIKey: FQDKZFKBULVYTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-aminopropan-2-yl)-1,3,4-thiadiazol-2-amine dihydrochloride
• IUPAC Traditional name: 5-(2-aminopropan-2-yl)-1,3,4-thiadiazol-2-amine dihydrochloride
• Synonyms: 5-(1-Amino-1-methylethyl)-1,3,4-thiadiazol-2-amine dihydrochloride

Database IDs

• MDL Number: MFCD18071357
• PubChem SID: 162060253
• PubChem CID: 71299316

CALCULATED PROPERTIES

• Acid pKa: 14.11444
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.638478
• LogD (pH = 7.4): -0.94804704
• Log P: -0.19591904
• Molar Refractivity: 42.5705 cm^3
• Polarizability: 15.474592 Å^3
• Polar Surface Area: 77.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false