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

• ChemBase ID: 55359
• Molecular Formular: C4H10Cl2N4S
• Molecular Mass: 217.12
• Monoisotopic Mass: 216.0003227
• SMILES: s1c(nnc1N)C(N)C.Cl.Cl
• Canonical SMILES: Nc1nnc(s1)C(N)C.Cl.Cl
• InChI: InChI=1S/C4H8N4S.2ClH/c1-2(5)3-7-8-4(6)9-3;;/h2H,5H2,1H3,(H2,6,8);2*1H
• InChIKey: NAHLDPXMIFZSDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1227465-61-3
• MDL Number: MFCD16039370
• PubChem SID: 162060122
• PubChem CID: 50998536

CALCULATED PROPERTIES

• Molar Refractivity: 37.8572 cm^3
• Polarizability: 13.650736 Å^3
• Polar Surface Area: 77.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 14.124142
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8958626
• LogD (pH = 7.4): -1.2068521
• Log P: -0.62868494

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false