5-[2-(diethylamino)ethyliminomethyl]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C13H22N4O2S — CID 6995290

IUPAC5-[2-(diethylamino)ethyliminomethyl]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN(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/b14-9+
InChIKeyJCDIWYDVTBQYJR-NTEUORMPSA-N
MW298.41 g/mol
LogP0.23
Rot. Bonds6

About 5-[2-(diethylamino)ethyliminomethyl]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[2-(diethylamino)ethyliminomethyl]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 6995290) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is 5-[2-(diethylamino)ethyliminomethyl]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[2-(diethylamino)ethyliminomethyl]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID6995290
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC Name5-[2-(diethylamino)ethyliminomethyl]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN(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/b14-9+
InChIKeyJCDIWYDVTBQYJR-NTEUORMPSA-N
XLogP0.23
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-[(1,3-Dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium
CID 6995289
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-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-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6997408
2-[(4,6-Dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium
CID 7048911
5-[2-(Diethylamino)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7048912
1,3-Dimethyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7232788
1,3-Dimethyl-5-(2-piperazin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7232789
3-[(1,3-Diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]propyl-dimethylazanium
CID 7367048
5-[3-(Dimethylamino)propyliminomethyl]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7367049

Frequently Asked Questions

What is the IUPAC name of 5-[2-(diethylamino)ethyliminomethyl]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[2-(diethylamino)ethyliminomethyl]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 6995290) is 5-[2-(diethylamino)ethyliminomethyl]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[2-(diethylamino)ethyliminomethyl]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[2-(diethylamino)ethyliminomethyl]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN(CC)CC/N=C/C1C(=O)N(C)C(=S)N(C)C1=O.
What is the InChIKey of 5-[2-(diethylamino)ethyliminomethyl]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is JCDIWYDVTBQYJR-NTEUORMPSA-N. 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/b14-9+.
What are the key properties of 5-[2-(diethylamino)ethyliminomethyl]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[2-(diethylamino)ethyliminomethyl]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 298.41 g/mol, XLogP of 0.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(diethylamino)ethyliminomethyl]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 6995290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).