5-[amino(phenyl)methyl]-1,3,4-thiadiazol-2-amine dihydrochloride

• ChemBase ID: 55360
• Molecular Formular: C9H12Cl2N4S
• Molecular Mass: 279.18938
• Monoisotopic Mass: 278.01597276
• SMILES: c1(sc(nn1)N)C(c1ccccc1)N.Cl.Cl
• Canonical SMILES: Nc1nnc(s1)C(c1ccccc1)N.Cl.Cl
• InChI: InChI=1S/C9H10N4S.2ClH/c10-7(6-4-2-1-3-5-6)8-12-13-9(11)14-8;;/h1-5,7H,10H2,(H2,11,13);2*1H
• InChIKey: NNRRIJQAGHVEMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[amino(phenyl)methyl]-1,3,4-thiadiazol-2-amine dihydrochloride
• IUPAC Traditional name: 5-[amino(phenyl)methyl]-1,3,4-thiadiazol-2-amine dihydrochloride
• Synonyms: 5-[Amino(phenyl)methyl]-1,3,4-thiadiazol-2-amine dihydrochloride

Database IDs

• CAS Number: 1227465-55-5
• MDL Number: MFCD16039360
• PubChem SID: 162060123
• PubChem CID: 50944321

CALCULATED PROPERTIES

• Acid pKa: 14.109166
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9709286
• LogD (pH = 7.4): 0.51796365
• Log P: 0.73898023
• Molar Refractivity: 57.7212 cm^3
• Polarizability: 21.339294 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