[benzamido(methylsulfanyl)methylidene]-benzoyl-ethylazanium

C18H19N2O2S+ — CID 54530082

IUPAC[benzamido(methylsulfanyl)methylidene]-benzoyl-ethylazanium
SMILESCC/[N+](C(=O)c1ccccc1)=C(/NC(=O)c1ccccc1)SC
InChIInChI=1S/C18H18N2O2S/c1-3-20(17(22)15-12-8-5-9-13-15)18(23-2)19-16(21)14-10-6-4-7-11-14/h4-13H,3H2,1-2H3/p+1
InChIKeyYDGLSRDFFALDTI-UHFFFAOYSA-O
MW327.43 g/mol
LogP3.01
Rot. Bonds3

About [benzamido(methylsulfanyl)methylidene]-benzoyl-ethylazanium

[benzamido(methylsulfanyl)methylidene]-benzoyl-ethylazanium (PubChem CID 54530082) has the molecular formula C18H19N2O2S+ and a molecular weight of 327.43 g/mol. Its IUPAC name is [benzamido(methylsulfanyl)methylidene]-benzoyl-ethylazanium.

Molecular Properties

Compound Name[benzamido(methylsulfanyl)methylidene]-benzoyl-ethylazanium
PubChem CID54530082
Molecular FormulaC18H19N2O2S+
Molecular Weight327.43 g/mol
Exact Mass327.12
IUPAC Name[benzamido(methylsulfanyl)methylidene]-benzoyl-ethylazanium
SMILESCC/[N+](C(=O)c1ccccc1)=C(/NC(=O)c1ccccc1)SC
InChIInChI=1S/C18H18N2O2S/c1-3-20(17(22)15-12-8-5-9-13-15)18(23-2)19-16(21)14-10-6-4-7-11-14/h4-13H,3H2,1-2H3/p+1
InChIKeyYDGLSRDFFALDTI-UHFFFAOYSA-O
XLogP3.01
TPSA49.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(ethylcarbamoyl)benzamide
CID 23273840
methyl N-benzoylcarbamimidothioate
CID 138962835
N-methylbenzamide
CID 11954
N-[methyl(pentyl)carbamoyl]benzamide
CID 3378648
N-ethylbenzamide
CID 160772566
benzohydrazide;propane
CID 90709051
[1-benzamido-2,2-bis(methylsulfanyl)ethenyl]-triphenylphosphanium
CID 3090277
N-[(Z)-2-benzamido-1,2-diphenylethenyl]benzamide
CID 2749417
N-[[diethylamino(phenyl)methylidene]carbamothioyl]benzamide
CID 90791019
N-ethylbenzamide;hydrochloride
CID 57444995
N-(benzoylcarbamothioyl)benzamide;ethene
CID 157078951
lithium;hydride;N-methylbenzamide
CID 173287348

Frequently Asked Questions

What is the IUPAC name of [benzamido(methylsulfanyl)methylidene]-benzoyl-ethylazanium?
The IUPAC name of [benzamido(methylsulfanyl)methylidene]-benzoyl-ethylazanium (CID 54530082) is [benzamido(methylsulfanyl)methylidene]-benzoyl-ethylazanium.
What is the SMILES notation for [benzamido(methylsulfanyl)methylidene]-benzoyl-ethylazanium?
The canonical SMILES for [benzamido(methylsulfanyl)methylidene]-benzoyl-ethylazanium is CC/[N+](C(=O)c1ccccc1)=C(/NC(=O)c1ccccc1)SC.
What is the InChIKey of [benzamido(methylsulfanyl)methylidene]-benzoyl-ethylazanium?
The InChIKey is YDGLSRDFFALDTI-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18N2O2S/c1-3-20(17(22)15-12-8-5-9-13-15)18(23-2)19-16(21)14-10-6-4-7-11-14/h4-13H,3H2,1-2H3/p+1.
What are the key properties of [benzamido(methylsulfanyl)methylidene]-benzoyl-ethylazanium?
[benzamido(methylsulfanyl)methylidene]-benzoyl-ethylazanium has a molecular weight of 327.43 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [benzamido(methylsulfanyl)methylidene]-benzoyl-ethylazanium is sourced from PubChem (CID 54530082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).