[2-(4-acetylanilino)-2-oxoethyl] 4-methyl-N-phenylpiperazin-4-ium-1-carboximidothioate

C22H27N4O2S+ — CID 9423205

IUPAC[2-(4-acetylanilino)-2-oxoethyl] 4-methyl-N-phenylpiperazin-4-ium-1-carboximidothioate
SMILESCC(=O)c1ccc(NC(=O)CS/C(=N\c2ccccc2)N2CC[NH+](C)CC2)cc1
InChIInChI=1S/C22H26N4O2S/c1-17(27)18-8-10-20(11-9-18)23-21(28)16-29-22(24-19-6-4-3-5-7-19)26-14-12-25(2)13-15-26/h3-11H,12-16H2,1-2H3,(H,23,28)/p+1/b24-22-
InChIKeyDHKVFSZVWFWNOG-GYHWCHFESA-O
MW411.55 g/mol
LogP2.08
Rot. Bonds5

About [2-(4-acetylanilino)-2-oxoethyl] 4-methyl-N-phenylpiperazin-4-ium-1-carboximidothioate

[2-(4-acetylanilino)-2-oxoethyl] 4-methyl-N-phenylpiperazin-4-ium-1-carboximidothioate (PubChem CID 9423205) has the molecular formula C22H27N4O2S+ and a molecular weight of 411.55 g/mol. Its IUPAC name is [2-(4-acetylanilino)-2-oxoethyl] 4-methyl-N-phenylpiperazin-4-ium-1-carboximidothioate.

Molecular Properties

Compound Name[2-(4-acetylanilino)-2-oxoethyl] 4-methyl-N-phenylpiperazin-4-ium-1-carboximidothioate
PubChem CID9423205
Molecular FormulaC22H27N4O2S+
Molecular Weight411.55 g/mol
Exact Mass411.18
IUPAC Name[2-(4-acetylanilino)-2-oxoethyl] 4-methyl-N-phenylpiperazin-4-ium-1-carboximidothioate
SMILESCC(=O)c1ccc(NC(=O)CS/C(=N\c2ccccc2)N2CC[NH+](C)CC2)cc1
InChIInChI=1S/C22H26N4O2S/c1-17(27)18-8-10-20(11-9-18)23-21(28)16-29-22(24-19-6-4-3-5-7-19)26-14-12-25(2)13-15-26/h3-11H,12-16H2,1-2H3,(H,23,28)/p+1/b24-22-
InChIKeyDHKVFSZVWFWNOG-GYHWCHFESA-O
XLogP2.08
TPSA66.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 52.08
H-Bond Donors ≤ 52
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-(4-fluoroanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate
CID 9423322
[2-(4-methoxyphenyl)-2-oxoethyl] 4-methyl-N-phenylpiperazin-4-ium-1-carboximidothioate
CID 9457326
[2-(4-ethoxyanilino)-2-oxoethyl] 4-methyl-N-phenylpiperazine-1-carboximidothioate
CID 9423716
[2-(3-fluoroanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate
CID 9422915
2-oxopropyl N-phenylazepane-1-carboximidothioate
CID 9458490
N-(4-acetylphenyl)-2-(4-benzoylpiperazin-1-ium-1-yl)acetamide
CID 9223591
[2-(2,5-dimethylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate
CID 9423360
[2-(2-methoxyanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate
CID 9457019
[2-(naphthalen-1-ylamino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate
CID 9458349
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] N-phenylmorpholine-4-carboximidothioate
CID 9456659
[2-(4-chlorophenyl)-2-oxoethyl] N-phenylpyrrolidine-1-carboximidothioate
CID 9457367
[2-(2,5-dimethylanilino)-2-oxoethyl] N-phenylmorpholine-4-carboximidothioate
CID 9423355

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetylanilino)-2-oxoethyl] 4-methyl-N-phenylpiperazin-4-ium-1-carboximidothioate?
The IUPAC name of [2-(4-acetylanilino)-2-oxoethyl] 4-methyl-N-phenylpiperazin-4-ium-1-carboximidothioate (CID 9423205) is [2-(4-acetylanilino)-2-oxoethyl] 4-methyl-N-phenylpiperazin-4-ium-1-carboximidothioate.
What is the SMILES notation for [2-(4-acetylanilino)-2-oxoethyl] 4-methyl-N-phenylpiperazin-4-ium-1-carboximidothioate?
The canonical SMILES for [2-(4-acetylanilino)-2-oxoethyl] 4-methyl-N-phenylpiperazin-4-ium-1-carboximidothioate is CC(=O)c1ccc(NC(=O)CS/C(=N\c2ccccc2)N2CC[NH+](C)CC2)cc1.
What is the InChIKey of [2-(4-acetylanilino)-2-oxoethyl] 4-methyl-N-phenylpiperazin-4-ium-1-carboximidothioate?
The InChIKey is DHKVFSZVWFWNOG-GYHWCHFESA-O. The full InChI is InChI=1S/C22H26N4O2S/c1-17(27)18-8-10-20(11-9-18)23-21(28)16-29-22(24-19-6-4-3-5-7-19)26-14-12-25(2)13-15-26/h3-11H,12-16H2,1-2H3,(H,23,28)/p+1/b24-22-.
What are the key properties of [2-(4-acetylanilino)-2-oxoethyl] 4-methyl-N-phenylpiperazin-4-ium-1-carboximidothioate?
[2-(4-acetylanilino)-2-oxoethyl] 4-methyl-N-phenylpiperazin-4-ium-1-carboximidothioate has a molecular weight of 411.55 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetylanilino)-2-oxoethyl] 4-methyl-N-phenylpiperazin-4-ium-1-carboximidothioate is sourced from PubChem (CID 9423205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).