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

• ChemBase ID: 55226
• Molecular Formular: C4H10Cl2N4S
• Molecular Mass: 217.12
• Monoisotopic Mass: 216.0003227
• SMILES: s1c(nnc1CCN)N.Cl.Cl
• Canonical SMILES: NCCc1nnc(s1)N.Cl.Cl
• InChI: InChI=1S/C4H8N4S.2ClH/c5-2-1-3-7-8-4(6)9-3;;/h1-2,5H2,(H2,6,8);2*1H
• InChIKey: SOSUVAHFGSAFIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 74784-47-7
• MDL Number: MFCD12198829
• PubChem SID: 162059989
• PubChem CID: 46786002

CALCULATED PROPERTIES

• Acid pKa: 14.977574
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.937365
• LogD (pH = 7.4): -2.9193218
• Log P: -0.9604364
• Molar Refractivity: 38.0627 cm^3
• Polarizability: 13.574052 Å^3
• Polar Surface Area: 77.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false