2-{[5-(methylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl}ethanimidamide hydrochloride

• ChemBase ID: 241454
• Molecular Formular: C5H9ClN4S3
• Molecular Mass: 256.79976
• Monoisotopic Mass: 255.96778699
• SMILES: s1c(nnc1SC)SCC(=N)N.Cl
• Canonical SMILES: CSc1nnc(s1)SCC(=N)N.Cl
• InChI: InChI=1S/C5H8N4S3.ClH/c1-10-4-8-9-5(12-4)11-2-3(6)7;/h2H2,1H3,(H3,6,7);1H
• InChIKey: RJCZYDONACOPFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(methylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl}ethanimidamide hydrochloride
• IUPAC Traditional name: 2-{[5-(methylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl}ethanimidamide hydrochloride
• Synonyms: 2-{[5-(methylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl}ethanimidamide hydrochloride

Database IDs

• MDL Number: MFCD22421881
• PubChem SID: 164297364
• PubChem CID: 71756791

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6124523
• LogD (pH = 7.4): -1.5936252
• Log P: 0.8027612
• Molar Refractivity: 66.5021 cm^3
• Polarizability: 20.868935 Å^3
• Polar Surface Area: 75.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.721

Product Information

• Purity: 95%