[diethylamino(methylsulfanyl)methylidene]-dimethylazanium iodide

C8H19IN2S — CID 87470963

IUPAC[diethylamino(methylsulfanyl)methylidene]-dimethylazanium iodide
SMILESCCN(CC)C(SC)=[N+](C)C.[I-]
InChIInChI=1S/C8H19N2S.HI/c1-6-10(7-2)8(11-5)9(3)4;/h6-7H2,1-5H3;1H/q+1;/p-1
InChIKeyKDFLJAOFQVPHAU-UHFFFAOYSA-M
MW302.23 g/mol
LogP-1.68
Rot. Bonds2

About [diethylamino(methylsulfanyl)methylidene]-dimethylazanium iodide

[diethylamino(methylsulfanyl)methylidene]-dimethylazanium iodide (PubChem CID 87470963) has the molecular formula C8H19IN2S and a molecular weight of 302.23 g/mol. Its IUPAC name is [diethylamino(methylsulfanyl)methylidene]-dimethylazanium iodide.

Molecular Properties

Compound Name[diethylamino(methylsulfanyl)methylidene]-dimethylazanium iodide
PubChem CID87470963
Molecular FormulaC8H19IN2S
Molecular Weight302.23 g/mol
Exact Mass302.03
IUPAC Name[diethylamino(methylsulfanyl)methylidene]-dimethylazanium iodide
SMILESCCN(CC)C(SC)=[N+](C)C.[I-]
InChIInChI=1S/C8H19N2S.HI/c1-6-10(7-2)8(11-5)9(3)4;/h6-7H2,1-5H3;1H/q+1;/p-1
InChIKeyKDFLJAOFQVPHAU-UHFFFAOYSA-M
XLogP-1.68
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.23
LogP ≤ 5-1.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [diethylamino(methylsulfanyl)methylidene]-dimethylazanium iodide?
The IUPAC name of [diethylamino(methylsulfanyl)methylidene]-dimethylazanium iodide (CID 87470963) is [diethylamino(methylsulfanyl)methylidene]-dimethylazanium iodide.
What is the SMILES notation for [diethylamino(methylsulfanyl)methylidene]-dimethylazanium iodide?
The canonical SMILES for [diethylamino(methylsulfanyl)methylidene]-dimethylazanium iodide is CCN(CC)C(SC)=[N+](C)C.[I-].
What is the InChIKey of [diethylamino(methylsulfanyl)methylidene]-dimethylazanium iodide?
The InChIKey is KDFLJAOFQVPHAU-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H19N2S.HI/c1-6-10(7-2)8(11-5)9(3)4;/h6-7H2,1-5H3;1H/q+1;/p-1.
What are the key properties of [diethylamino(methylsulfanyl)methylidene]-dimethylazanium iodide?
[diethylamino(methylsulfanyl)methylidene]-dimethylazanium iodide has a molecular weight of 302.23 g/mol, XLogP of -1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [diethylamino(methylsulfanyl)methylidene]-dimethylazanium iodide is sourced from PubChem (CID 87470963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).