[C-[2-(diethylazaniumyl)ethylsulfanyl]-N-prop-2-enylcarbonimidoyl]-diethylazanium

C14H31N3S+2 — CID 4065011

IUPAC[C-[2-(diethylazaniumyl)ethylsulfanyl]-N-prop-2-enylcarbonimidoyl]-diethylazanium
SMILESC=CC/N=C(\SCC[NH+](CC)CC)[NH+](CC)CC
InChIInChI=1S/C14H29N3S/c1-6-11-15-14(17(9-4)10-5)18-13-12-16(7-2)8-3/h6H,1,7-13H2,2-5H3/p+2/b15-14-
InChIKeyGJTOCYMZLZSZDV-PFONDFGASA-P
MW273.49 g/mol
LogP0.11
Rot. Bonds9

About [C-[2-(diethylazaniumyl)ethylsulfanyl]-N-prop-2-enylcarbonimidoyl]-diethylazanium

[C-[2-(diethylazaniumyl)ethylsulfanyl]-N-prop-2-enylcarbonimidoyl]-diethylazanium (PubChem CID 4065011) has the molecular formula C14H31N3S+2 and a molecular weight of 273.49 g/mol. Its IUPAC name is [C-[2-(diethylazaniumyl)ethylsulfanyl]-N-prop-2-enylcarbonimidoyl]-diethylazanium.

Molecular Properties

Compound Name[C-[2-(diethylazaniumyl)ethylsulfanyl]-N-prop-2-enylcarbonimidoyl]-diethylazanium
PubChem CID4065011
Molecular FormulaC14H31N3S+2
Molecular Weight273.49 g/mol
Exact Mass273.22
IUPAC Name[C-[2-(diethylazaniumyl)ethylsulfanyl]-N-prop-2-enylcarbonimidoyl]-diethylazanium
SMILESC=CC/N=C(\SCC[NH+](CC)CC)[NH+](CC)CC
InChIInChI=1S/C14H29N3S/c1-6-11-15-14(17(9-4)10-5)18-13-12-16(7-2)8-3/h6H,1,7-13H2,2-5H3/p+2/b15-14-
InChIKeyGJTOCYMZLZSZDV-PFONDFGASA-P
XLogP0.11
TPSA21.24 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.49
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [C-[2-(diethylazaniumyl)ethylsulfanyl]-N-prop-2-enylcarbonimidoyl]-diethylazanium?
The IUPAC name of [C-[2-(diethylazaniumyl)ethylsulfanyl]-N-prop-2-enylcarbonimidoyl]-diethylazanium (CID 4065011) is [C-[2-(diethylazaniumyl)ethylsulfanyl]-N-prop-2-enylcarbonimidoyl]-diethylazanium.
What is the SMILES notation for [C-[2-(diethylazaniumyl)ethylsulfanyl]-N-prop-2-enylcarbonimidoyl]-diethylazanium?
The canonical SMILES for [C-[2-(diethylazaniumyl)ethylsulfanyl]-N-prop-2-enylcarbonimidoyl]-diethylazanium is C=CC/N=C(\SCC[NH+](CC)CC)[NH+](CC)CC.
What is the InChIKey of [C-[2-(diethylazaniumyl)ethylsulfanyl]-N-prop-2-enylcarbonimidoyl]-diethylazanium?
The InChIKey is GJTOCYMZLZSZDV-PFONDFGASA-P. The full InChI is InChI=1S/C14H29N3S/c1-6-11-15-14(17(9-4)10-5)18-13-12-16(7-2)8-3/h6H,1,7-13H2,2-5H3/p+2/b15-14-.
What are the key properties of [C-[2-(diethylazaniumyl)ethylsulfanyl]-N-prop-2-enylcarbonimidoyl]-diethylazanium?
[C-[2-(diethylazaniumyl)ethylsulfanyl]-N-prop-2-enylcarbonimidoyl]-diethylazanium has a molecular weight of 273.49 g/mol, XLogP of 0.11, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [C-[2-(diethylazaniumyl)ethylsulfanyl]-N-prop-2-enylcarbonimidoyl]-diethylazanium is sourced from PubChem (CID 4065011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).