3-(diethylamino)-3-diethylazaniumylidenepropanedithioate

C11H22N2S2 — CID 177469708

IUPAC3-(diethylamino)-3-diethylazaniumylidenepropanedithioate
SMILESCCN(CC)C(CC(=S)[S-])=[N+](CC)CC
InChIInChI=1S/C11H22N2S2/c1-5-12(6-2)10(9-11(14)15)13(7-3)8-4/h5-9H2,1-4H3
InChIKeyIDPJIERWQSLGAF-UHFFFAOYSA-N
MW246.44 g/mol
LogP2.04
Rot. Bonds6

About 3-(diethylamino)-3-diethylazaniumylidenepropanedithioate

3-(diethylamino)-3-diethylazaniumylidenepropanedithioate (PubChem CID 177469708) has the molecular formula C11H22N2S2 and a molecular weight of 246.44 g/mol. Its IUPAC name is 3-(diethylamino)-3-diethylazaniumylidenepropanedithioate.

Molecular Properties

Compound Name3-(diethylamino)-3-diethylazaniumylidenepropanedithioate
PubChem CID177469708
Molecular FormulaC11H22N2S2
Molecular Weight246.44 g/mol
Exact Mass246.12
IUPAC Name3-(diethylamino)-3-diethylazaniumylidenepropanedithioate
SMILESCCN(CC)C(CC(=S)[S-])=[N+](CC)CC
InChIInChI=1S/C11H22N2S2/c1-5-12(6-2)10(9-11(14)15)13(7-3)8-4/h5-9H2,1-4H3
InChIKeyIDPJIERWQSLGAF-UHFFFAOYSA-N
XLogP2.04
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.44
LogP ≤ 52.04
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

2-(Diethylamino)-2-diethylazaniumylideneethanedithioate
CID 10900518
1-(Diethylamino)propylidene-diethylazanium
CID 23311474
N,N-diethyl-N'-methylpropanimidamide
CID 88273695
N,N-ditert-butyl-2-(disulfanyl)-N'-ethyl-2-methylpropanimidamide
CID 139332463
2,3-Dimethyl-4,5-dihydropyrimidine-6-thione
CID 143608673
N-ethyl-N'-methyl-N-propylpropanimidamide
CID 153334824
N,N'-dimethyl-N-(3-sulfanylpropyl)ethanimidamide;ethane
CID 156861475
ethane;N-ethyl-N'-methyl-N-(3-sulfanylpropyl)ethanimidamide
CID 170645840
[1-(Diethylamino)-2-sulfanyl-2-sulfanylideneethylidene]-diethylazanium
CID 10900519
2-(1,3-Dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-2-methylpropanedithioate
CID 15400893
2-(1,3-Dimethyl-4,5-dihydroimidazol-1-ium-2-yl)ethanedithioate
CID 15400895
2-(1,3-Dimethyl-4,5-dihydroimidazol-1-ium-2-yl)ethanedithioic acid
CID 15400896

Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)-3-diethylazaniumylidenepropanedithioate?
The IUPAC name of 3-(diethylamino)-3-diethylazaniumylidenepropanedithioate (CID 177469708) is 3-(diethylamino)-3-diethylazaniumylidenepropanedithioate.
What is the SMILES notation for 3-(diethylamino)-3-diethylazaniumylidenepropanedithioate?
The canonical SMILES for 3-(diethylamino)-3-diethylazaniumylidenepropanedithioate is CCN(CC)C(CC(=S)[S-])=[N+](CC)CC.
What is the InChIKey of 3-(diethylamino)-3-diethylazaniumylidenepropanedithioate?
The InChIKey is IDPJIERWQSLGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2S2/c1-5-12(6-2)10(9-11(14)15)13(7-3)8-4/h5-9H2,1-4H3.
What are the key properties of 3-(diethylamino)-3-diethylazaniumylidenepropanedithioate?
3-(diethylamino)-3-diethylazaniumylidenepropanedithioate has a molecular weight of 246.44 g/mol, XLogP of 2.04, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)-3-diethylazaniumylidenepropanedithioate is sourced from PubChem (CID 177469708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).