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

C17H29N4O2S+ — CID 7048892

IUPAC2-[(1-cyclohexyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium
SMILESCC[NH+](CC)CC/N=C/C1C(=O)NC(=S)N(C2CCCCC2)C1=O
InChIInChI=1S/C17H28N4O2S/c1-3-20(4-2)11-10-18-12-14-15(22)19-17(24)21(16(14)23)13-8-6-5-7-9-13/h12-14H,3-11H2,1-2H3,(H,19,22,24)/p+1/b18-12+
InChIKeyONICETMOMUGXQI-LDADJPATSA-O
MW353.51 g/mol
LogP0.17
Rot. Bonds7

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

2-[(1-cyclohexyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium (PubChem CID 7048892) has the molecular formula C17H29N4O2S+ and a molecular weight of 353.51 g/mol. Its IUPAC name is 2-[(1-cyclohexyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium.

Molecular Properties

Compound Name2-[(1-cyclohexyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium
PubChem CID7048892
Molecular FormulaC17H29N4O2S+
Molecular Weight353.51 g/mol
Exact Mass353.20
IUPAC Name2-[(1-cyclohexyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium
SMILESCC[NH+](CC)CC/N=C/C1C(=O)NC(=S)N(C2CCCCC2)C1=O
InChIInChI=1S/C17H28N4O2S/c1-3-20(4-2)11-10-18-12-14-15(22)19-17(24)21(16(14)23)13-8-6-5-7-9-13/h12-14H,3-11H2,1-2H3,(H,19,22,24)/p+1/b18-12+
InChIKeyONICETMOMUGXQI-LDADJPATSA-O
XLogP0.17
TPSA66.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 50.17
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-cyclohexyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium?
The IUPAC name of 2-[(1-cyclohexyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium (CID 7048892) is 2-[(1-cyclohexyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium.
What is the SMILES notation for 2-[(1-cyclohexyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium?
The canonical SMILES for 2-[(1-cyclohexyl-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(C2CCCCC2)C1=O.
What is the InChIKey of 2-[(1-cyclohexyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium?
The InChIKey is ONICETMOMUGXQI-LDADJPATSA-O. The full InChI is InChI=1S/C17H28N4O2S/c1-3-20(4-2)11-10-18-12-14-15(22)19-17(24)21(16(14)23)13-8-6-5-7-9-13/h12-14H,3-11H2,1-2H3,(H,19,22,24)/p+1/b18-12+.
What are the key properties of 2-[(1-cyclohexyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium?
2-[(1-cyclohexyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium has a molecular weight of 353.51 g/mol, XLogP of 0.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-cyclohexyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium is sourced from PubChem (CID 7048892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).