diethyl-[2-[(Z)-C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]sulfanylethyl]-methylazanium chloride

C15H22ClFN2O2S — CID 23276052

IUPACdiethyl-[2-[(Z)-C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]sulfanylethyl]-methylazanium chloride
SMILESCC[N+](C)(CC)CCS/C(=N\O)C(=O)c1ccc(F)cc1.[Cl-]
InChIInChI=1S/C15H21FN2O2S.ClH/c1-4-18(3,5-2)10-11-21-15(17-20)14(19)12-6-8-13(16)9-7-12;/h6-9H,4-5,10-11H2,1-3H3;1H
InChIKeyKLVIQHZPPVEIFA-UHFFFAOYSA-N
MW348.87 g/mol
LogP0.02
Rot. Bonds7

About diethyl-[2-[(Z)-C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]sulfanylethyl]-methylazanium chloride

diethyl-[2-[(Z)-C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]sulfanylethyl]-methylazanium chloride (PubChem CID 23276052) has the molecular formula C15H22ClFN2O2S and a molecular weight of 348.87 g/mol. Its IUPAC name is diethyl-[2-[(Z)-C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]sulfanylethyl]-methylazanium chloride.

Molecular Properties

Compound Namediethyl-[2-[(Z)-C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]sulfanylethyl]-methylazanium chloride
PubChem CID23276052
Molecular FormulaC15H22ClFN2O2S
Molecular Weight348.87 g/mol
Exact Mass348.11
IUPAC Namediethyl-[2-[(Z)-C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]sulfanylethyl]-methylazanium chloride
SMILESCC[N+](C)(CC)CCS/C(=N\O)C(=O)c1ccc(F)cc1.[Cl-]
InChIInChI=1S/C15H21FN2O2S.ClH/c1-4-18(3,5-2)10-11-21-15(17-20)14(19)12-6-8-13(16)9-7-12;/h6-9H,4-5,10-11H2,1-3H3;1H
InChIKeyKLVIQHZPPVEIFA-UHFFFAOYSA-N
XLogP0.02
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.87
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze diethyl-[2-[(Z)-C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]sulfanylethyl]-methylazanium chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[(Z)-C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]sulfanylethyl]-methylazanium chloride?
The IUPAC name of diethyl-[2-[(Z)-C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]sulfanylethyl]-methylazanium chloride (CID 23276052) is diethyl-[2-[(Z)-C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]sulfanylethyl]-methylazanium chloride.
What is the SMILES notation for diethyl-[2-[(Z)-C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]sulfanylethyl]-methylazanium chloride?
The canonical SMILES for diethyl-[2-[(Z)-C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]sulfanylethyl]-methylazanium chloride is CC[N+](C)(CC)CCS/C(=N\O)C(=O)c1ccc(F)cc1.[Cl-].
What is the InChIKey of diethyl-[2-[(Z)-C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]sulfanylethyl]-methylazanium chloride?
The InChIKey is KLVIQHZPPVEIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O2S.ClH/c1-4-18(3,5-2)10-11-21-15(17-20)14(19)12-6-8-13(16)9-7-12;/h6-9H,4-5,10-11H2,1-3H3;1H.
What are the key properties of diethyl-[2-[(Z)-C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]sulfanylethyl]-methylazanium chloride?
diethyl-[2-[(Z)-C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]sulfanylethyl]-methylazanium chloride has a molecular weight of 348.87 g/mol, XLogP of 0.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-[(Z)-C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]sulfanylethyl]-methylazanium chloride is sourced from PubChem (CID 23276052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).