5-(ethylamino)-1,3,4-thiadiazole-2-thiol

• ChemBase ID: 250488
• Molecular Formular: C4H7N3S2
• Molecular Mass: 161.24848
• Monoisotopic Mass: 161.00813924
• SMILES: s1c(nnc1NCC)S
• Canonical SMILES: CCNc1nnc(s1)S
• InChI: InChI=1S/C4H7N3S2/c1-2-5-3-6-7-4(8)9-3/h2H2,1H3,(H,5,6)(H,7,8)
• InChIKey: OWTDUWLWAOCZOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(ethylamino)-1,3,4-thiadiazole-2-thiol
• IUPAC Traditional name: 5-(ethylamino)-1,3,4-thiadiazole-2-thiol
• Synonyms: 5-(ethylamino)-1,3,4-thiadiazole-2-thiol

Database IDs

• CAS Number: 55774-34-0
• MDL Number: MFCD06778962
• PubChem SID: 164306398
• PubChem CID: 4907629

CALCULATED PROPERTIES

• Acid pKa: 6.916556
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0238748
• LogD (pH = 7.4): 0.47969016
• Log P: 1.0395851
• Molar Refractivity: 43.288 cm^3
• Polarizability: 15.198419 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 0.079

Product Information

• Purity: 95%