(Z)-N,N'-bis(2H3)methyl[(2H3)methylsulfanyl]methanimidamide hydroiodide

• ChemBase ID: 179234
• Molecular Formular: C4H11IN2S
• Molecular Mass: 246.11301
• Monoisotopic Mass: 245.96876736
• SMILES: N(=C(\NC)/SC)/C.I
• Canonical SMILES: CN/C(=N/C)/SC.I
• InChI: InChI=1S/C4H10N2S.HI/c1-5-4(6-2)7-3;/h1-3H3,(H,5,6);1H
• InChIKey: VAKZYIIFXHRFIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N,N'-bis(^2H₃)methyl[(^2H₃)methylsulfanyl]methanimidamide hydroiodide
• IUPAC Traditional name: (Z)-N,N'-bis(^2H₃)methyl(^2H₃)methylsulfanylmethanimidamide hydroiodide
• Synonyms: N,N,S-Trimethylthiopseudourea-d9 Hydriodide; 2,3,3-Trimethyl-2-thio-pseudourea-d9 Monohydriodide; N,N-Dimethyl-carbamimidothioic Acid-d9 Methyl Ester Monohydriodide; S,N,N'-Trimethylisothiouronium-d9 Iodide

Database IDs

• PubChem SID: 164235144
• PubChem CID: 71752830

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4979371
• LogD (pH = 7.4): -1.3222173
• Log P: 0.914746
• Molar Refractivity: 34.2357 cm^3
• Polarizability: 13.040797 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White Solid