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

C14H23N4O2S+ — CID 7048884

IUPAC2-[(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium
SMILESC=CCN1C(=O)C(/C=N/CC[NH+](CC)CC)C(=O)NC1=S
InChIInChI=1S/C14H22N4O2S/c1-4-8-18-13(20)11(12(19)16-14(18)21)10-15-7-9-17(5-2)6-3/h4,10-11H,1,5-9H2,2-3H3,(H,16,19,21)/p+1/b15-10+
InChIKeyBSOUAAIHAJBXBJ-XNTDXEJSSA-O
MW311.43 g/mol
LogP-0.97
Rot. Bonds8

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

2-[(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium (PubChem CID 7048884) has the molecular formula C14H23N4O2S+ and a molecular weight of 311.43 g/mol. Its IUPAC name is 2-[(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium.

Molecular Properties

Compound Name2-[(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium
PubChem CID7048884
Molecular FormulaC14H23N4O2S+
Molecular Weight311.43 g/mol
Exact Mass311.15
IUPAC Name2-[(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium
SMILESC=CCN1C(=O)C(/C=N/CC[NH+](CC)CC)C(=O)NC1=S
InChIInChI=1S/C14H22N4O2S/c1-4-8-18-13(20)11(12(19)16-14(18)21)10-15-7-9-17(5-2)6-3/h4,10-11H,1,5-9H2,2-3H3,(H,16,19,21)/p+1/b15-10+
InChIKeyBSOUAAIHAJBXBJ-XNTDXEJSSA-O
XLogP-0.97
TPSA66.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 5-0.97
H-Bond Donors ≤ 52
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium?
The IUPAC name of 2-[(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium (CID 7048884) is 2-[(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium.
What is the SMILES notation for 2-[(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium?
The canonical SMILES for 2-[(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium is C=CCN1C(=O)C(/C=N/CC[NH+](CC)CC)C(=O)NC1=S.
What is the InChIKey of 2-[(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium?
The InChIKey is BSOUAAIHAJBXBJ-XNTDXEJSSA-O. The full InChI is InChI=1S/C14H22N4O2S/c1-4-8-18-13(20)11(12(19)16-14(18)21)10-15-7-9-17(5-2)6-3/h4,10-11H,1,5-9H2,2-3H3,(H,16,19,21)/p+1/b15-10+.
What are the key properties of 2-[(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium?
2-[(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium has a molecular weight of 311.43 g/mol, XLogP of -0.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium is sourced from PubChem (CID 7048884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).