[1-(diethylamino)-2-methylsulfanyl-2-sulfanylideneethylidene]-diethylazanium iodide

C11H23IN2S2 — CID 11728464

IUPAC[1-(diethylamino)-2-methylsulfanyl-2-sulfanylideneethylidene]-diethylazanium iodide
SMILESCCN(CC)C(C(=S)SC)=[N+](CC)CC.[I-]
InChIInChI=1S/C11H23N2S2.HI/c1-6-12(7-2)10(11(14)15-5)13(8-3)9-4;/h6-9H2,1-5H3;1H/q+1;/p-1
InChIKeyGCSBGLONEKCAJS-UHFFFAOYSA-M
MW374.36 g/mol
LogP-0.53
Rot. Bonds4

About [1-(diethylamino)-2-methylsulfanyl-2-sulfanylideneethylidene]-diethylazanium iodide

[1-(diethylamino)-2-methylsulfanyl-2-sulfanylideneethylidene]-diethylazanium iodide (PubChem CID 11728464) has the molecular formula C11H23IN2S2 and a molecular weight of 374.36 g/mol. Its IUPAC name is [1-(diethylamino)-2-methylsulfanyl-2-sulfanylideneethylidene]-diethylazanium iodide.

Molecular Properties

Compound Name[1-(diethylamino)-2-methylsulfanyl-2-sulfanylideneethylidene]-diethylazanium iodide
PubChem CID11728464
Molecular FormulaC11H23IN2S2
Molecular Weight374.36 g/mol
Exact Mass374.03
IUPAC Name[1-(diethylamino)-2-methylsulfanyl-2-sulfanylideneethylidene]-diethylazanium iodide
SMILESCCN(CC)C(C(=S)SC)=[N+](CC)CC.[I-]
InChIInChI=1S/C11H23N2S2.HI/c1-6-12(7-2)10(11(14)15-5)13(8-3)9-4;/h6-9H2,1-5H3;1H/q+1;/p-1
InChIKeyGCSBGLONEKCAJS-UHFFFAOYSA-M
XLogP-0.53
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 5-0.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(diethylamino)-2-methylsulfanyl-2-sulfanylideneethylidene]-diethylazanium iodide?
The IUPAC name of [1-(diethylamino)-2-methylsulfanyl-2-sulfanylideneethylidene]-diethylazanium iodide (CID 11728464) is [1-(diethylamino)-2-methylsulfanyl-2-sulfanylideneethylidene]-diethylazanium iodide.
What is the SMILES notation for [1-(diethylamino)-2-methylsulfanyl-2-sulfanylideneethylidene]-diethylazanium iodide?
The canonical SMILES for [1-(diethylamino)-2-methylsulfanyl-2-sulfanylideneethylidene]-diethylazanium iodide is CCN(CC)C(C(=S)SC)=[N+](CC)CC.[I-].
What is the InChIKey of [1-(diethylamino)-2-methylsulfanyl-2-sulfanylideneethylidene]-diethylazanium iodide?
The InChIKey is GCSBGLONEKCAJS-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H23N2S2.HI/c1-6-12(7-2)10(11(14)15-5)13(8-3)9-4;/h6-9H2,1-5H3;1H/q+1;/p-1.
What are the key properties of [1-(diethylamino)-2-methylsulfanyl-2-sulfanylideneethylidene]-diethylazanium iodide?
[1-(diethylamino)-2-methylsulfanyl-2-sulfanylideneethylidene]-diethylazanium iodide has a molecular weight of 374.36 g/mol, XLogP of -0.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(diethylamino)-2-methylsulfanyl-2-sulfanylideneethylidene]-diethylazanium iodide is sourced from PubChem (CID 11728464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).