[2-(2-methoxyanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate

C21H25N3O2S — CID 9457019

IUPAC[2-(2-methoxyanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate
SMILESCOc1ccccc1NC(=O)CS/C(=N/c1ccccc1)N1CCCCC1
InChIInChI=1S/C21H25N3O2S/c1-26-19-13-7-6-12-18(19)23-20(25)16-27-21(24-14-8-3-9-15-24)22-17-10-4-2-5-11-17/h2,4-7,10-13H,3,8-9,14-16H2,1H3,(H,23,25)/b22-21+
InChIKeyVBUFTPXIEOSOCX-QURGRASLSA-N
MW383.52 g/mol
LogP4.54
Rot. Bonds5

About [2-(2-methoxyanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate

[2-(2-methoxyanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate (PubChem CID 9457019) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is [2-(2-methoxyanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate.

Molecular Properties

Compound Name[2-(2-methoxyanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate
PubChem CID9457019
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name[2-(2-methoxyanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate
SMILESCOc1ccccc1NC(=O)CS/C(=N/c1ccccc1)N1CCCCC1
InChIInChI=1S/C21H25N3O2S/c1-26-19-13-7-6-12-18(19)23-20(25)16-27-21(24-14-8-3-9-15-24)22-17-10-4-2-5-11-17/h2,4-7,10-13H,3,8-9,14-16H2,1H3,(H,23,25)/b22-21+
InChIKeyVBUFTPXIEOSOCX-QURGRASLSA-N
XLogP4.54
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 54.54
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-methoxy-5-methylanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate
CID 9422698
[2-(naphthalen-1-ylamino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate
CID 9458349
[2-(2,5-dimethylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate
CID 9423360
[2-(2-ethoxyanilino)-2-oxoethyl] 4-methyl-N-phenylpiperazin-4-ium-1-carboximidothioate
CID 9423427
[2-(2-chloro-4-methylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate
CID 9422848
[2-(5-chloro-2-methylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate
CID 9423812
[2-(3-fluoroanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate
CID 9422915
2-[[2-(2-methoxyanilino)-2-oxoethyl]disulfanyl]-N-(2-methoxyphenyl)acetamide
CID 2346844
[2-(2,5-dimethylanilino)-2-oxoethyl] N-phenylmorpholine-4-carboximidothioate
CID 9423355
[2-(2-methoxyanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate
CID 3905884
N-(2-methoxyphenyl)-2-oxo-2-pyrrolidin-1-ylacetamide
CID 550974
[2-(2-methoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 27666413

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate?
The IUPAC name of [2-(2-methoxyanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate (CID 9457019) is [2-(2-methoxyanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate.
What is the SMILES notation for [2-(2-methoxyanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate?
The canonical SMILES for [2-(2-methoxyanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate is COc1ccccc1NC(=O)CS/C(=N/c1ccccc1)N1CCCCC1.
What is the InChIKey of [2-(2-methoxyanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate?
The InChIKey is VBUFTPXIEOSOCX-QURGRASLSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-26-19-13-7-6-12-18(19)23-20(25)16-27-21(24-14-8-3-9-15-24)22-17-10-4-2-5-11-17/h2,4-7,10-13H,3,8-9,14-16H2,1H3,(H,23,25)/b22-21+.
What are the key properties of [2-(2-methoxyanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate?
[2-(2-methoxyanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate has a molecular weight of 383.52 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate is sourced from PubChem (CID 9457019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).