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

• ChemBase ID: 55225
• Molecular Formular: C3H8Cl2N4S
• Molecular Mass: 203.09342
• Monoisotopic Mass: 201.98467264
• SMILES: s1c(nnc1CN)N.Cl.Cl
• Canonical SMILES: NCc1nnc(s1)N.Cl.Cl
• InChI: InChI=1S/C3H6N4S.2ClH/c4-1-2-6-7-3(5)8-2;;/h1,4H2,(H2,5,7);2*1H
• InChIKey: XWYKQNIALXJTQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 59079-33-3
• MDL Number: MFCD13857421
• PubChem SID: 162059988
• PubChem CID: 46786001

CALCULATED PROPERTIES

• Acid pKa: 14.133902
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.284387
• LogD (pH = 7.4): -1.6313331
• Log P: -1.1974492
• Molar Refractivity: 33.3633 cm^3
• Polarizability: 11.832355 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