2-(1,3-dioxoisoindol-2-yl)ethyl 4-methyl-N-phenylpiperazin-4-ium-1-carboximidothioate

C22H25N4O2S+ — CID 9422597

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl 4-methyl-N-phenylpiperazin-4-ium-1-carboximidothioate
SMILESC[NH+]1CCN(/C(=N\c2ccccc2)SCCN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C22H24N4O2S/c1-24-11-13-25(14-12-24)22(23-17-7-3-2-4-8-17)29-16-15-26-20(27)18-9-5-6-10-19(18)21(26)28/h2-10H,11-16H2,1H3/p+1/b23-22+
InChIKeyJZNOGHZFINMBOI-GHVJWSGMSA-O
MW409.54 g/mol
LogP1.53
Rot. Bonds4

About 2-(1,3-dioxoisoindol-2-yl)ethyl 4-methyl-N-phenylpiperazin-4-ium-1-carboximidothioate

2-(1,3-dioxoisoindol-2-yl)ethyl 4-methyl-N-phenylpiperazin-4-ium-1-carboximidothioate (PubChem CID 9422597) has the molecular formula C22H25N4O2S+ and a molecular weight of 409.54 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl 4-methyl-N-phenylpiperazin-4-ium-1-carboximidothioate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl 4-methyl-N-phenylpiperazin-4-ium-1-carboximidothioate
PubChem CID9422597
Molecular FormulaC22H25N4O2S+
Molecular Weight409.54 g/mol
Exact Mass409.17
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl 4-methyl-N-phenylpiperazin-4-ium-1-carboximidothioate
SMILESC[NH+]1CCN(/C(=N\c2ccccc2)SCCN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C22H24N4O2S/c1-24-11-13-25(14-12-24)22(23-17-7-3-2-4-8-17)29-16-15-26-20(27)18-9-5-6-10-19(18)21(26)28/h2-10H,11-16H2,1H3/p+1/b23-22+
InChIKeyJZNOGHZFINMBOI-GHVJWSGMSA-O
XLogP1.53
TPSA57.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 51.53
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]piperazin-1-ium-1-yl]-N,N-dimethylacetamide
CID 9021784
2-[2-(azetidin-1-ylsulfanyl)ethyl]isoindole-1,3-dione
CID 155155161
2-pyrrolidin-1-ylethyl N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboximidothioate
CID 14945087
2-(2-propan-2-ylsulfanylethyl)isoindole-1,3-dione
CID 13459000
2-[2-(methylaminosulfanyl)ethyl]isoindole-1,3-dione
CID 146639828
2-[2-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]sulfanylethyl]isoindole-1,3-dione
CID 46512653
hydron;2-propylisoindole-1,3-dione
CID 174827386
2-(C-morpholin-4-yl-N-phenylcarbonimidoyl)sulfanylacetate
CID 9484360
S-[5-(1,3-dioxoisoindol-2-yl)pentyl] ethanethioate
CID 87173921
2-[3-(4-acetylpiperazin-1-yl)propyl]isoindole-1,3-dione;1-[4-(3-aminopropyl)piperazin-1-yl]ethanone
CID 162054424
2-[2-(3-hydroxypropylsulfanyl)ethyl]isoindole-1,3-dione
CID 66115003
2-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]isoindole-1,3-dione
CID 8551981

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 4-methyl-N-phenylpiperazin-4-ium-1-carboximidothioate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 4-methyl-N-phenylpiperazin-4-ium-1-carboximidothioate (CID 9422597) is 2-(1,3-dioxoisoindol-2-yl)ethyl 4-methyl-N-phenylpiperazin-4-ium-1-carboximidothioate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl 4-methyl-N-phenylpiperazin-4-ium-1-carboximidothioate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl 4-methyl-N-phenylpiperazin-4-ium-1-carboximidothioate is C[NH+]1CCN(/C(=N\c2ccccc2)SCCN2C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl 4-methyl-N-phenylpiperazin-4-ium-1-carboximidothioate?
The InChIKey is JZNOGHZFINMBOI-GHVJWSGMSA-O. The full InChI is InChI=1S/C22H24N4O2S/c1-24-11-13-25(14-12-24)22(23-17-7-3-2-4-8-17)29-16-15-26-20(27)18-9-5-6-10-19(18)21(26)28/h2-10H,11-16H2,1H3/p+1/b23-22+.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl 4-methyl-N-phenylpiperazin-4-ium-1-carboximidothioate?
2-(1,3-dioxoisoindol-2-yl)ethyl 4-methyl-N-phenylpiperazin-4-ium-1-carboximidothioate has a molecular weight of 409.54 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl 4-methyl-N-phenylpiperazin-4-ium-1-carboximidothioate is sourced from PubChem (CID 9422597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).