3-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]propyl-dimethylazanium

C14H25N4O2S+ — CID 7367048

IUPAC3-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]propyl-dimethylazanium
SMILESCCN1C(=O)C(/C=N/CCC[NH+](C)C)C(=O)N(CC)C1=S
InChIInChI=1S/C14H24N4O2S/c1-5-17-12(19)11(10-15-8-7-9-16(3)4)13(20)18(6-2)14(17)21/h10-11H,5-9H2,1-4H3/p+1/b15-10+
InChIKeyZNNWUYXWNMODIO-XNTDXEJSSA-O
MW313.45 g/mol
LogP-0.80
Rot. Bonds7

About 3-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]propyl-dimethylazanium

3-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]propyl-dimethylazanium (PubChem CID 7367048) has the molecular formula C14H25N4O2S+ and a molecular weight of 313.45 g/mol. Its IUPAC name is 3-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]propyl-dimethylazanium
PubChem CID7367048
Molecular FormulaC14H25N4O2S+
Molecular Weight313.45 g/mol
Exact Mass313.17
IUPAC Name3-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]propyl-dimethylazanium
SMILESCCN1C(=O)C(/C=N/CCC[NH+](C)C)C(=O)N(CC)C1=S
InChIInChI=1S/C14H24N4O2S/c1-5-17-12(19)11(10-15-8-7-9-16(3)4)13(20)18(6-2)14(17)21/h10-11H,5-9H2,1-4H3/p+1/b15-10+
InChIKeyZNNWUYXWNMODIO-XNTDXEJSSA-O
XLogP-0.80
TPSA57.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 5-0.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-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
N-ethyl-4-[2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]ethyl]piperazine-1-carbothioamide
CID 6998198
2-[[(5R)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneazaniumyl]ethyl-diethylazanium
CID 7023460

Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]propyl-dimethylazanium?
The IUPAC name of 3-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]propyl-dimethylazanium (CID 7367048) is 3-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]propyl-dimethylazanium.
What is the SMILES notation for 3-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]propyl-dimethylazanium?
The canonical SMILES for 3-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]propyl-dimethylazanium is CCN1C(=O)C(/C=N/CCC[NH+](C)C)C(=O)N(CC)C1=S.
What is the InChIKey of 3-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]propyl-dimethylazanium?
The InChIKey is ZNNWUYXWNMODIO-XNTDXEJSSA-O. The full InChI is InChI=1S/C14H24N4O2S/c1-5-17-12(19)11(10-15-8-7-9-16(3)4)13(20)18(6-2)14(17)21/h10-11H,5-9H2,1-4H3/p+1/b15-10+.
What are the key properties of 3-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]propyl-dimethylazanium?
3-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]propyl-dimethylazanium has a molecular weight of 313.45 g/mol, XLogP of -0.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]propyl-dimethylazanium is sourced from PubChem (CID 7367048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).