[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl] piperidine-1-carbodithioate

C18H22N2O2S2 — CID 19057744

IUPAC[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl] piperidine-1-carbodithioate
SMILESCc1cccc(C)c1N1C(=O)CC(SC(=S)N2CCCCC2)C1=O
InChIInChI=1S/C18H22N2O2S2/c1-12-7-6-8-13(2)16(12)20-15(21)11-14(17(20)22)24-18(23)19-9-4-3-5-10-19/h6-8,14H,3-5,9-11H2,1-2H3
InChIKeyZMRNONKHIOHPSZ-UHFFFAOYSA-N
MW362.52 g/mol
LogP3.44
Rot. Bonds2

About [1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl] piperidine-1-carbodithioate

[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl] piperidine-1-carbodithioate (PubChem CID 19057744) has the molecular formula C18H22N2O2S2 and a molecular weight of 362.52 g/mol. Its IUPAC name is [1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl] piperidine-1-carbodithioate.

Molecular Properties

Compound Name[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl] piperidine-1-carbodithioate
PubChem CID19057744
Molecular FormulaC18H22N2O2S2
Molecular Weight362.52 g/mol
Exact Mass362.11
IUPAC Name[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl] piperidine-1-carbodithioate
SMILESCc1cccc(C)c1N1C(=O)CC(SC(=S)N2CCCCC2)C1=O
InChIInChI=1S/C18H22N2O2S2/c1-12-7-6-8-13(2)16(12)20-15(21)11-14(17(20)22)24-18(23)19-9-4-3-5-10-19/h6-8,14H,3-5,9-11H2,1-2H3
InChIKeyZMRNONKHIOHPSZ-UHFFFAOYSA-N
XLogP3.44
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[(3S)-1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid
CID 51568509
phenacyl 4-[(3R)-2,5-dioxo-3-(piperidine-1-carbothioylsulfanyl)pyrrolidin-1-yl]benzoate
CID 99129696
ethyl 2-[(3R)-1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
CID 51568510
(2S)-2-amino-3-[(3R)-1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 27404804
3-(3-aminophenyl)sulfanyl-1-(2,6-dimethylphenyl)pyrrolidine-2,5-dione
CID 18894148
[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl] 1,3-dioxoisoindole-2-carbodithioate
CID 2336170
[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] 4-benzylpiperazine-1-carbodithioate
CID 99129799
(3S)-1-(2,6-dimethylphenyl)-3-[4-(2-hydroxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 2652727
[(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl] (2S,6R)-2,6-dimethylmorpholine-4-carbodithioate
CID 99934674
[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] 4-(4-acetylphenyl)piperazine-1-carbodithioate
CID 87048553
(3R)-1-(2,6-dimethylphenyl)-3-morpholin-4-ylpyrrolidine-2,5-dione
CID 2689028
(E)-4-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22778093

Frequently Asked Questions

What is the IUPAC name of [1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl] piperidine-1-carbodithioate?
The IUPAC name of [1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl] piperidine-1-carbodithioate (CID 19057744) is [1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl] piperidine-1-carbodithioate.
What is the SMILES notation for [1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl] piperidine-1-carbodithioate?
The canonical SMILES for [1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl] piperidine-1-carbodithioate is Cc1cccc(C)c1N1C(=O)CC(SC(=S)N2CCCCC2)C1=O.
What is the InChIKey of [1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl] piperidine-1-carbodithioate?
The InChIKey is ZMRNONKHIOHPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S2/c1-12-7-6-8-13(2)16(12)20-15(21)11-14(17(20)22)24-18(23)19-9-4-3-5-10-19/h6-8,14H,3-5,9-11H2,1-2H3.
What are the key properties of [1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl] piperidine-1-carbodithioate?
[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl] piperidine-1-carbodithioate has a molecular weight of 362.52 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl] piperidine-1-carbodithioate is sourced from PubChem (CID 19057744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).