[2-oxo-2-(2,4,6-trimethylanilino)ethyl] N-phenylmorpholine-4-carboximidothioate

C22H27N3O2S — CID 9456659

IUPAC[2-oxo-2-(2,4,6-trimethylanilino)ethyl] N-phenylmorpholine-4-carboximidothioate
SMILESCc1cc(C)c(NC(=O)CS/C(=N/c2ccccc2)N2CCOCC2)c(C)c1
InChIInChI=1S/C22H27N3O2S/c1-16-13-17(2)21(18(3)14-16)24-20(26)15-28-22(25-9-11-27-12-10-25)23-19-7-5-4-6-8-19/h4-8,13-14H,9-12,15H2,1-3H3,(H,24,26)/b23-22+
InChIKeyHHQWLFNXAJQNHC-GHVJWSGMSA-N
MW397.54 g/mol
LogP4.30
Rot. Bonds4

About [2-oxo-2-(2,4,6-trimethylanilino)ethyl] N-phenylmorpholine-4-carboximidothioate

[2-oxo-2-(2,4,6-trimethylanilino)ethyl] N-phenylmorpholine-4-carboximidothioate (PubChem CID 9456659) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] N-phenylmorpholine-4-carboximidothioate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,6-trimethylanilino)ethyl] N-phenylmorpholine-4-carboximidothioate
PubChem CID9456659
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Name[2-oxo-2-(2,4,6-trimethylanilino)ethyl] N-phenylmorpholine-4-carboximidothioate
SMILESCc1cc(C)c(NC(=O)CS/C(=N/c2ccccc2)N2CCOCC2)c(C)c1
InChIInChI=1S/C22H27N3O2S/c1-16-13-17(2)21(18(3)14-16)24-20(26)15-28-22(25-9-11-27-12-10-25)23-19-7-5-4-6-8-19/h4-8,13-14H,9-12,15H2,1-3H3,(H,24,26)/b23-22+
InChIKeyHHQWLFNXAJQNHC-GHVJWSGMSA-N
XLogP4.30
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.30
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'}

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Related Compounds

[2-(2,5-dimethylanilino)-2-oxoethyl] N-phenylmorpholine-4-carboximidothioate
CID 9423355
[2-(2,5-dimethylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate
CID 9423360
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] N-phenylmorpholine-4-carboximidothioate
CID 9457796
[2-(2-chloro-4-methylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate
CID 9422848
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate
CID 9422698
[2-(4-fluoroanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate
CID 9423322
[2-(3-fluoroanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate
CID 9422915
[2-(naphthalen-1-ylamino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate
CID 9458349
2-[16-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 3090863
2-oxopropyl N-phenylazepane-1-carboximidothioate
CID 9458490
[2-(4-acetylanilino)-2-oxoethyl] 4-methyl-N-phenylpiperazin-4-ium-1-carboximidothioate
CID 9423205
2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanylbenzoic acid
CID 4907237

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] N-phenylmorpholine-4-carboximidothioate?
The IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] N-phenylmorpholine-4-carboximidothioate (CID 9456659) is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] N-phenylmorpholine-4-carboximidothioate.
What is the SMILES notation for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] N-phenylmorpholine-4-carboximidothioate?
The canonical SMILES for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] N-phenylmorpholine-4-carboximidothioate is Cc1cc(C)c(NC(=O)CS/C(=N/c2ccccc2)N2CCOCC2)c(C)c1.
What is the InChIKey of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] N-phenylmorpholine-4-carboximidothioate?
The InChIKey is HHQWLFNXAJQNHC-GHVJWSGMSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-16-13-17(2)21(18(3)14-16)24-20(26)15-28-22(25-9-11-27-12-10-25)23-19-7-5-4-6-8-19/h4-8,13-14H,9-12,15H2,1-3H3,(H,24,26)/b23-22+.
What are the key properties of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] N-phenylmorpholine-4-carboximidothioate?
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] N-phenylmorpholine-4-carboximidothioate has a molecular weight of 397.54 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] N-phenylmorpholine-4-carboximidothioate is sourced from PubChem (CID 9456659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).