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

• ChemBase ID: 55736
• Molecular Formular: C8H16Cl2N4S
• Molecular Mass: 271.21044
• Monoisotopic Mass: 270.04727289
• SMILES: c1(sc(nn1)N)C1(N)CCCCC1.Cl.Cl
• Canonical SMILES: NC1(CCCCC1)c1nnc(s1)N.Cl.Cl
• InChI: InChI=1S/C8H14N4S.2ClH/c9-7-12-11-6(13-7)8(10)4-2-1-3-5-8;;/h1-5,10H2,(H2,9,12);2*1H
• InChIKey: ICHWSDWLDMPULV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18913058
• PubChem SID: 162060499
• PubChem CID: 71299317

CALCULATED PROPERTIES

• Acid pKa: 14.112953
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7209427
• LogD (pH = 7.4): -0.051402498
• Log P: 0.8299685
• Molar Refractivity: 54.4173 cm^3
• Polarizability: 20.249416 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