N-(5-chloro-2,1,3-benzothiadiazol-4-yl)(methylsulfanyl)methanimidamide hydroiodide

• ChemBase ID: 164128
• Molecular Formular: C8H8ClIN4S2
• Molecular Mass: 386.66339
• Monoisotopic Mass: 385.89236396
• SMILES: c1(c(ccc2c1nsn2)Cl)NC(=N)SC.I
• Canonical SMILES: CSC(=N)Nc1c(Cl)ccc2c1nsn2.I
• InChI: InChI=1S/C8H7ClN4S2.HI/c1-14-8(10)11-6-4(9)2-3-5-7(6)13-15-12-5;/h2-3H,1H3,(H2,10,11);1H
• InChIKey: CKYFDNFCZSSKDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-chloro-2,1,3-benzothiadiazol-4-yl)(methylsulfanyl)methanimidamide hydroiodide
• IUPAC Traditional name: N-(5-chloro-2,1,3-benzothiadiazol-4-yl)methylsulfanylmethanimidamide hydroiodide
• Synonyms: (5-Chloro-2,1,3-benzothiadiazol-4-yl)-carbamimidothioic Acid Methyl Ester Monohydriodide; (5-Chloro-2,1,3-benzothiadiazol-4-yl)-carbamimidothioic Acid Methyl Ester Hydriodide Salt

Database IDs

• CAS Number: 51323-03-6
• PubChem SID: 162258263
• PubChem CID: 71314703

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.276742
• LogD (pH = 7.4): 3.3442788
• Log P: 3.345212
• Molar Refractivity: 76.5995 cm^3
• Polarizability: 25.324923 Å^3
• Polar Surface Area: 61.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Orange Solid

DETAILS

Toronto Research Chemicals - C364985

Tizanidine (T449500) intermediate.