{[(methylsulfanyl)methanimidoyl]amino}amine hydroiodide

• ChemBase ID: 65023
• Molecular Formular: C2H8IN3S
• Molecular Mass: 233.07449
• Monoisotopic Mass: 232.94836627
• SMILES: N(C(=N)SC)N.I
• Canonical SMILES: CSC(=N)NN.I
• InChI: InChI=1S/C2H7N3S.HI/c1-6-2(3)5-4;/h4H2,1H3,(H2,3,5);1H
• InChIKey: NYMQJWVULPQXBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(methylsulfanyl)methanimidoyl]amino}amine hydroiodide
• IUPAC Traditional name: {[(methylsulfanyl)methanimidoyl]amino}amine hydroiodide
• Synonyms: S-Methylisothiosemicarbazide hydroiodide; Methyl hydrazinecarbimidothioate hydroiodide

Database IDs

• CAS Number: 35600-34-1
• MDL Number: MFCD00035462
• PubChem SID: 162030762
• PubChem CID: 6508896

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.2240171
• LogD (pH = 7.4): -1.6180633
• Log P: 0.18181814
• Molar Refractivity: 49.9562 cm^3
• Polarizability: 10.803523 Å^3
• Polar Surface Area: 61.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 96%