N,N-dimethyl(methylsulfanyl)methanimidamide hydroiodide

• ChemBase ID: 179235
• Molecular Formular: C4H11IN2S
• Molecular Mass: 246.11301
• Monoisotopic Mass: 245.96876736
• SMILES: CN(C(=N)SC)C.I
• Canonical SMILES: CSC(=N)N(C)C.I
• InChI: InChI=1S/C4H10N2S.HI/c1-6(2)4(5)7-3;/h5H,1-3H3;1H
• InChIKey: PFJMWGUDKKPHFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl(methylsulfanyl)methanimidamide hydroiodide
• IUPAC Traditional name: N,N-dimethylmethylsulfanylmethanimidamide hydroiodide
• Synonyms: N,N,S-Trimethylthiopseudourea Hydriodide; 2,3,3-Trimethyl-2-thio-pseudourea Monohydriodide; N,N-Dimethyl-carbamimidothioic Acid Methyl Ester Monohydriodide; N,N'-S-Trimethylisothiouronium Iodide

Database IDs

• CAS Number: 6972-04-9
• PubChem SID: 164235145
• PubChem CID: 12762363

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4619724
• LogD (pH = 7.4): -1.4287566
• Log P: 0.95304596
• Molar Refractivity: 45.0486 cm^3
• Polarizability: 13.045409 Å^3
• Polar Surface Area: 27.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Water
• Apperance: White to Off-White Solid
• Melting Point: 87-88°C

Safety Information

• Storage Condition: -20°C Freezer