[2-(4-ethoxyanilino)-2-oxoethyl] 4-methyl-N-phenylpiperazine-1-carboximidothioate

C22H28N4O2S — CID 9423716

IUPAC[2-(4-ethoxyanilino)-2-oxoethyl] 4-methyl-N-phenylpiperazine-1-carboximidothioate
SMILESCCOc1ccc(NC(=O)CS/C(=N/c2ccccc2)N2CCN(C)CC2)cc1
InChIInChI=1S/C22H28N4O2S/c1-3-28-20-11-9-19(10-12-20)23-21(27)17-29-22(24-18-7-5-4-6-8-18)26-15-13-25(2)14-16-26/h4-12H,3,13-17H2,1-2H3,(H,23,27)/b24-22+
InChIKeyGBCPRAGQYCAWIY-ZNTNEXAZSA-N
MW412.56 g/mol
LogP3.69
Rot. Bonds6

About [2-(4-ethoxyanilino)-2-oxoethyl] 4-methyl-N-phenylpiperazine-1-carboximidothioate

[2-(4-ethoxyanilino)-2-oxoethyl] 4-methyl-N-phenylpiperazine-1-carboximidothioate (PubChem CID 9423716) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is [2-(4-ethoxyanilino)-2-oxoethyl] 4-methyl-N-phenylpiperazine-1-carboximidothioate.

Molecular Properties

Compound Name[2-(4-ethoxyanilino)-2-oxoethyl] 4-methyl-N-phenylpiperazine-1-carboximidothioate
PubChem CID9423716
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC Name[2-(4-ethoxyanilino)-2-oxoethyl] 4-methyl-N-phenylpiperazine-1-carboximidothioate
SMILESCCOc1ccc(NC(=O)CS/C(=N/c2ccccc2)N2CCN(C)CC2)cc1
InChIInChI=1S/C22H28N4O2S/c1-3-28-20-11-9-19(10-12-20)23-21(27)17-29-22(24-18-7-5-4-6-8-18)26-15-13-25(2)14-16-26/h4-12H,3,13-17H2,1-2H3,(H,23,27)/b24-22+
InChIKeyGBCPRAGQYCAWIY-ZNTNEXAZSA-N
XLogP3.69
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-fluoroanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate
CID 9422915
N-(4-ethoxyphenyl)-2-phenacylsulfanylacetamide
CID 23408886
[2-(2,5-dimethylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate
CID 9423360
N-(4-ethoxyphenyl)-N'-(4-methylpiperazin-1-yl)oxamide
CID 44997030
2-[4-[2-(4-ethoxyanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-ethoxyphenyl)acetamide
CID 20970562
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] N-phenylmorpholine-4-carboximidothioate
CID 9456659
1-(4-ethoxyphenyl)-3-phenyliminourea
CID 10730679
N-(4-ethoxyphenyl)-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108942054
N-(4-ethoxyphenyl)-2-(2-fluorophenyl)sulfanylacetamide
CID 2591885
[2-(4-ethoxyanilino)-2-oxoethyl] 2-phenylsulfanylacetate
CID 2616661
3-(4-methylpiperazin-1-yl)-N-(4-phenylmethoxyphenyl)propanamide
CID 574794
[2-(2,5-dimethylanilino)-2-oxoethyl] N-phenylmorpholine-4-carboximidothioate
CID 9423355

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxyanilino)-2-oxoethyl] 4-methyl-N-phenylpiperazine-1-carboximidothioate?
The IUPAC name of [2-(4-ethoxyanilino)-2-oxoethyl] 4-methyl-N-phenylpiperazine-1-carboximidothioate (CID 9423716) is [2-(4-ethoxyanilino)-2-oxoethyl] 4-methyl-N-phenylpiperazine-1-carboximidothioate.
What is the SMILES notation for [2-(4-ethoxyanilino)-2-oxoethyl] 4-methyl-N-phenylpiperazine-1-carboximidothioate?
The canonical SMILES for [2-(4-ethoxyanilino)-2-oxoethyl] 4-methyl-N-phenylpiperazine-1-carboximidothioate is CCOc1ccc(NC(=O)CS/C(=N/c2ccccc2)N2CCN(C)CC2)cc1.
What is the InChIKey of [2-(4-ethoxyanilino)-2-oxoethyl] 4-methyl-N-phenylpiperazine-1-carboximidothioate?
The InChIKey is GBCPRAGQYCAWIY-ZNTNEXAZSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-3-28-20-11-9-19(10-12-20)23-21(27)17-29-22(24-18-7-5-4-6-8-18)26-15-13-25(2)14-16-26/h4-12H,3,13-17H2,1-2H3,(H,23,27)/b24-22+.
What are the key properties of [2-(4-ethoxyanilino)-2-oxoethyl] 4-methyl-N-phenylpiperazine-1-carboximidothioate?
[2-(4-ethoxyanilino)-2-oxoethyl] 4-methyl-N-phenylpiperazine-1-carboximidothioate has a molecular weight of 412.56 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxyanilino)-2-oxoethyl] 4-methyl-N-phenylpiperazine-1-carboximidothioate is sourced from PubChem (CID 9423716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).