ethyl N-(C,N-diphenylcarbonimidoyl)morpholine-4-carboximidothioate

C20H23N3OS — CID 15723315

IUPACethyl N-(C,N-diphenylcarbonimidoyl)morpholine-4-carboximidothioate
SMILESCCS/C(=N\C(=N/c1ccccc1)c1ccccc1)N1CCOCC1
InChIInChI=1S/C20H23N3OS/c1-2-25-20(23-13-15-24-16-14-23)22-19(17-9-5-3-6-10-17)21-18-11-7-4-8-12-18/h3-12H,2,13-16H2,1H3/b21-19-,22-20-
InChIKeyLBNFCNUPJADDEE-WRBBJXAJSA-N
MW353.49 g/mol
LogP4.21
Rot. Bonds3

About ethyl N-(C,N-diphenylcarbonimidoyl)morpholine-4-carboximidothioate

ethyl N-(C,N-diphenylcarbonimidoyl)morpholine-4-carboximidothioate (PubChem CID 15723315) has the molecular formula C20H23N3OS and a molecular weight of 353.49 g/mol. Its IUPAC name is ethyl N-(C,N-diphenylcarbonimidoyl)morpholine-4-carboximidothioate.

Molecular Properties

Compound Nameethyl N-(C,N-diphenylcarbonimidoyl)morpholine-4-carboximidothioate
PubChem CID15723315
Molecular FormulaC20H23N3OS
Molecular Weight353.49 g/mol
Exact Mass353.16
IUPAC Nameethyl N-(C,N-diphenylcarbonimidoyl)morpholine-4-carboximidothioate
SMILESCCS/C(=N\C(=N/c1ccccc1)c1ccccc1)N1CCOCC1
InChIInChI=1S/C20H23N3OS/c1-2-25-20(23-13-15-24-16-14-23)22-19(17-9-5-3-6-10-17)21-18-11-7-4-8-12-18/h3-12H,2,13-16H2,1H3/b21-19-,22-20-
InChIKeyLBNFCNUPJADDEE-WRBBJXAJSA-N
XLogP4.21
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(C-morpholin-4-yl-N-phenylcarbonimidoyl)sulfanylacetate
CID 9484360
N-[1-(dimethylamino)propylidene]-N'-phenylmorpholine-4-carboximidamide
CID 54126746
N-phenylmorpholine-4-carboximidoyl chloride
CID 9361718
CID 146162313
CID 146162313
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] N-phenylmorpholine-4-carboximidothioate
CID 9456659
[2-(2,5-dimethylanilino)-2-oxoethyl] N-phenylmorpholine-4-carboximidothioate
CID 9423355
N-[1-(dimethylamino)-2-phenylethylidene]-N'-phenylmorpholine-4-carboximidamide
CID 54319746
N,N'-diphenylmorpholine-4-carboximidamide;hydroiodide
CID 17383253
N-[amino(phenyl)methylidene]-N'-(4-chlorophenyl)morpholine-4-carboximidamide
CID 70567672
2-oxopropyl N-phenylazepane-1-carboximidothioate
CID 9458490
ethyl 4-[[morpholin-4-yl-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]methylidene]amino]benzoate
CID 2818612
N-[amino(pyridin-2-yl)methylidene]-N'-phenylmorpholine-4-carboximidamide;hydrochloride
CID 70531275

Frequently Asked Questions

What is the IUPAC name of ethyl N-(C,N-diphenylcarbonimidoyl)morpholine-4-carboximidothioate?
The IUPAC name of ethyl N-(C,N-diphenylcarbonimidoyl)morpholine-4-carboximidothioate (CID 15723315) is ethyl N-(C,N-diphenylcarbonimidoyl)morpholine-4-carboximidothioate.
What is the SMILES notation for ethyl N-(C,N-diphenylcarbonimidoyl)morpholine-4-carboximidothioate?
The canonical SMILES for ethyl N-(C,N-diphenylcarbonimidoyl)morpholine-4-carboximidothioate is CCS/C(=N\C(=N/c1ccccc1)c1ccccc1)N1CCOCC1.
What is the InChIKey of ethyl N-(C,N-diphenylcarbonimidoyl)morpholine-4-carboximidothioate?
The InChIKey is LBNFCNUPJADDEE-WRBBJXAJSA-N. The full InChI is InChI=1S/C20H23N3OS/c1-2-25-20(23-13-15-24-16-14-23)22-19(17-9-5-3-6-10-17)21-18-11-7-4-8-12-18/h3-12H,2,13-16H2,1H3/b21-19-,22-20-.
What are the key properties of ethyl N-(C,N-diphenylcarbonimidoyl)morpholine-4-carboximidothioate?
ethyl N-(C,N-diphenylcarbonimidoyl)morpholine-4-carboximidothioate has a molecular weight of 353.49 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(C,N-diphenylcarbonimidoyl)morpholine-4-carboximidothioate is sourced from PubChem (CID 15723315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).