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

C11H19N4O2S+ — CID 7048911

IUPAC2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium
SMILESCC[NH+](CC)CC/N=C/C1C(=O)NC(=S)NC1=O
InChIInChI=1S/C11H18N4O2S/c1-3-15(4-2)6-5-12-7-8-9(16)13-11(18)14-10(8)17/h7-8H,3-6H2,1-2H3,(H2,13,14,16,17,18)/p+1/b12-7+
InChIKeyWXLUJNBLBPLGGY-KPKJPENVSA-O
MW271.37 g/mol
LogP-1.87
Rot. Bonds6

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

2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium (PubChem CID 7048911) has the molecular formula C11H19N4O2S+ and a molecular weight of 271.37 g/mol. Its IUPAC name is 2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium.

Molecular Properties

Compound Name2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium
PubChem CID7048911
Molecular FormulaC11H19N4O2S+
Molecular Weight271.37 g/mol
Exact Mass271.12
IUPAC Name2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium
SMILESCC[NH+](CC)CC/N=C/C1C(=O)NC(=S)NC1=O
InChIInChI=1S/C11H18N4O2S/c1-3-15(4-2)6-5-12-7-8-9(16)13-11(18)14-10(8)17/h7-8H,3-6H2,1-2H3,(H2,13,14,16,17,18)/p+1/b12-7+
InChIKeyWXLUJNBLBPLGGY-KPKJPENVSA-O
XLogP-1.87
TPSA75.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.37
LogP ≤ 5-1.87
H-Bond Donors ≤ 53
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

2-[(1,3-Dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium
CID 6995289
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-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
N-ethyl-4-[2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]ethyl]piperazin-4-ium-1-carbothioamide
CID 6998197

Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium?
The IUPAC name of 2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium (CID 7048911) is 2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium.
What is the SMILES notation for 2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium?
The canonical SMILES for 2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium is CC[NH+](CC)CC/N=C/C1C(=O)NC(=S)NC1=O.
What is the InChIKey of 2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium?
The InChIKey is WXLUJNBLBPLGGY-KPKJPENVSA-O. The full InChI is InChI=1S/C11H18N4O2S/c1-3-15(4-2)6-5-12-7-8-9(16)13-11(18)14-10(8)17/h7-8H,3-6H2,1-2H3,(H2,13,14,16,17,18)/p+1/b12-7+.
What are the key properties of 2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium?
2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium has a molecular weight of 271.37 g/mol, XLogP of -1.87, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium is sourced from PubChem (CID 7048911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).