(1H-indol-3-ylsulfanyl)methanimidamide hydroiodide

• ChemBase ID: 50671
• Molecular Formular: C9H10IN3S
• Molecular Mass: 319.16527
• Monoisotopic Mass: 318.96401634
• SMILES: c1(c2c([nH]c1)cccc2)SC(=N)N.I
• Canonical SMILES: NC(=N)Sc1c[nH]c2c1cccc2.I
• InChI: InChI=1S/C9H9N3S.HI/c10-9(11)13-8-5-12-7-4-2-1-3-6(7)8;/h1-5,12H,(H3,10,11);1H
• InChIKey: LQKOQCZXEQTTIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-indol-3-ylsulfanyl)methanimidamide hydroiodide
• IUPAC Traditional name: (1H-indol-3-ylsulfanyl)methanimidamide hydroiodide
• Synonyms: (1H-Indol-3-ylsulfanyl)methanimidamide hydroiodide; 2-(3-Indolyl)-2-thiopseudourea hydriodide; S-(3-Indolyl)isothiouronium iodide; S-(3-Indolyl)isothiuronium Iodide; 2-Indol-3-yl-2-thio-pseudourea Monohydriodide; Carbamimidothioic Acid 1H-Indol-3-yl Ester Hydriodide; S[3-Indolyl]isothiuronium Iodide; 2-(3-吲哚基)-2-异硫脲氢碘酸盐; S-(3-吲哚基)异硫脲碘化物

Database IDs

• CAS Number: 26377-76-4
• EC Number: 247-638-8
• MDL Number: MFCD00012688
• PubChem SID: 162055434
• PubChem CID: 2770945

CALCULATED PROPERTIES

• Acid pKa: 14.720266
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -0.5167905
• LogD (pH = 7.4): -0.11505941
• Log P: 1.890106
• Molar Refractivity: 65.991 cm^3
• Polarizability: 22.320826 Å^3
• Polar Surface Area: 65.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Brownish Yellow Solid
• Melting Point: 214-216°C dec.; 222 - 223 °C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: >95%; 97%
• Empirical Formula (Hill Notation): C9H10IN3S

DETAILS

Toronto Research Chemicals - I632500

An precursor for 3-Mercaptoindole

REFERENCES

• Harris, R.L.N.: Tetrahedron Letters, 51, 4465 (1969)