2-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium

C13H23N4O2S+ — CID 6995289

IUPAC2-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium
SMILESCC[NH+](CC)CC/N=C/C1C(=O)N(C)C(=S)N(C)C1=O
InChIInChI=1S/C13H22N4O2S/c1-5-17(6-2)8-7-14-9-10-11(18)15(3)13(20)16(4)12(10)19/h9-10H,5-8H2,1-4H3/p+1/b14-9+
InChIKeyJCDIWYDVTBQYJR-NTEUORMPSA-O
MW299.42 g/mol
LogP-1.19
Rot. Bonds6

About 2-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium

2-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium (PubChem CID 6995289) has the molecular formula C13H23N4O2S+ and a molecular weight of 299.42 g/mol. Its IUPAC name is 2-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium.

Molecular Properties

Compound Name2-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium
PubChem CID6995289
Molecular FormulaC13H23N4O2S+
Molecular Weight299.42 g/mol
Exact Mass299.15
IUPAC Name2-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium
SMILESCC[NH+](CC)CC/N=C/C1C(=O)N(C)C(=S)N(C)C1=O
InChIInChI=1S/C13H22N4O2S/c1-5-17(6-2)8-7-14-9-10-11(18)15(3)13(20)16(4)12(10)19/h9-10H,5-8H2,1-4H3/p+1/b14-9+
InChIKeyJCDIWYDVTBQYJR-NTEUORMPSA-O
XLogP-1.19
TPSA57.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 5-1.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[2-(Diethylamino)ethyliminomethyl]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6995290
Diethyl-[2-[(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl]azanium
CID 6995372
5-[2-(Diethylamino)ethyliminomethyl]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6995373
(5R)-1-butyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 6996805
(5R)-1-butyl-5-(2-piperazin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 6996806
(5R)-1-ethyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6996933
(5R)-1-ethyl-5-(2-piperazin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6996934
1,3-Dimethyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6997407
(5S)-5-[2-(azepan-1-ium-1-yl)ethyliminomethyl]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6997444
(5S)-5-[2-(azepan-1-yl)ethyliminomethyl]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6997445
(5S)-1-ethyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6997543
(5S)-1-ethyl-5-(2-piperidin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6997544

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium?
The IUPAC name of 2-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium (CID 6995289) is 2-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium.
What is the SMILES notation for 2-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium?
The canonical SMILES for 2-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium is CC[NH+](CC)CC/N=C/C1C(=O)N(C)C(=S)N(C)C1=O.
What is the InChIKey of 2-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium?
The InChIKey is JCDIWYDVTBQYJR-NTEUORMPSA-O. The full InChI is InChI=1S/C13H22N4O2S/c1-5-17(6-2)8-7-14-9-10-11(18)15(3)13(20)16(4)12(10)19/h9-10H,5-8H2,1-4H3/p+1/b14-9+.
What are the key properties of 2-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium?
2-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium has a molecular weight of 299.42 g/mol, XLogP of -1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium is sourced from PubChem (CID 6995289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).