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

C14H23N4O2S+ — CID 7461067

IUPAC2-[(1-cyclopropyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium
SMILESCC[NH+](CC)CC/N=C/C1C(=O)NC(=S)N(C2CC2)C1=O
InChIInChI=1S/C14H22N4O2S/c1-3-17(4-2)8-7-15-9-11-12(19)16-14(21)18(13(11)20)10-5-6-10/h9-11H,3-8H2,1-2H3,(H,16,19,21)/p+1/b15-9+
InChIKeyNBZAIKZCKSUIEK-OQLLNIDSSA-O
MW311.43 g/mol
LogP-1.00
Rot. Bonds7

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

2-[(1-cyclopropyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium (PubChem CID 7461067) has the molecular formula C14H23N4O2S+ and a molecular weight of 311.43 g/mol. Its IUPAC name is 2-[(1-cyclopropyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium.

Molecular Properties

Compound Name2-[(1-cyclopropyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium
PubChem CID7461067
Molecular FormulaC14H23N4O2S+
Molecular Weight311.43 g/mol
Exact Mass311.15
IUPAC Name2-[(1-cyclopropyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium
SMILESCC[NH+](CC)CC/N=C/C1C(=O)NC(=S)N(C2CC2)C1=O
InChIInChI=1S/C14H22N4O2S/c1-3-17(4-2)8-7-15-9-11-12(19)16-14(21)18(13(11)20)10-5-6-10/h9-11H,3-8H2,1-2H3,(H,16,19,21)/p+1/b15-9+
InChIKeyNBZAIKZCKSUIEK-OQLLNIDSSA-O
XLogP-1.00
TPSA66.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 5-1.00
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-cyclopropyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium?
The IUPAC name of 2-[(1-cyclopropyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium (CID 7461067) is 2-[(1-cyclopropyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium.
What is the SMILES notation for 2-[(1-cyclopropyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium?
The canonical SMILES for 2-[(1-cyclopropyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium is CC[NH+](CC)CC/N=C/C1C(=O)NC(=S)N(C2CC2)C1=O.
What is the InChIKey of 2-[(1-cyclopropyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium?
The InChIKey is NBZAIKZCKSUIEK-OQLLNIDSSA-O. The full InChI is InChI=1S/C14H22N4O2S/c1-3-17(4-2)8-7-15-9-11-12(19)16-14(21)18(13(11)20)10-5-6-10/h9-11H,3-8H2,1-2H3,(H,16,19,21)/p+1/b15-9+.
What are the key properties of 2-[(1-cyclopropyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium?
2-[(1-cyclopropyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium has a molecular weight of 311.43 g/mol, XLogP of -1.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-cyclopropyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium is sourced from PubChem (CID 7461067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).