[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate

C17H23NOS2 — CID 39922899

IUPAC[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
SMILESCc1ccc(C)c(C(=O)CSC(=S)N2CCC(C)CC2)c1
InChIInChI=1S/C17H23NOS2/c1-12-6-8-18(9-7-12)17(20)21-11-16(19)15-10-13(2)4-5-14(15)3/h4-5,10,12H,6-9,11H2,1-3H3
InChIKeyJRWFXCGZBLBJGS-UHFFFAOYSA-N
MW321.51 g/mol
LogP4.24
Rot. Bonds3

About [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate

[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate (PubChem CID 39922899) has the molecular formula C17H23NOS2 and a molecular weight of 321.51 g/mol. Its IUPAC name is [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate.

Molecular Properties

Compound Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
PubChem CID39922899
Molecular FormulaC17H23NOS2
Molecular Weight321.51 g/mol
Exact Mass321.12
IUPAC Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
SMILESCc1ccc(C)c(C(=O)CSC(=S)N2CCC(C)CC2)c1
InChIInChI=1S/C17H23NOS2/c1-12-6-8-18(9-7-12)17(20)21-11-16(19)15-10-13(2)4-5-14(15)3/h4-5,10,12H,6-9,11H2,1-3H3
InChIKeyJRWFXCGZBLBJGS-UHFFFAOYSA-N
XLogP4.24
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.51
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,5-dimethylphenyl)-2-oxoethyl] azepane-1-carbodithioate
CID 134066166
[2-(2,5-dimethylanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 4665305
[2-(2,4-dimethylanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 9191684
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 55423853
1-(2,5-dimethylphenyl)-2-(4-methylazepan-1-yl)ethanone
CID 63622261
(2-amino-2-oxoethyl) 4-methylpiperidine-1-carbodithioate
CID 4008886
methyl 4-methyl-3-[[2-(4-methylpiperidine-1-carbothioyl)sulfanylacetyl]amino]benzoate
CID 9192903
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 8722126
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 8722135
(2-fluoro-5-methylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 62510549
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 8959535
1-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]piperidine-4-carboxylic acid
CID 119349394

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate?
The IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate (CID 39922899) is [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate.
What is the SMILES notation for [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate?
The canonical SMILES for [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate is Cc1ccc(C)c(C(=O)CSC(=S)N2CCC(C)CC2)c1.
What is the InChIKey of [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate?
The InChIKey is JRWFXCGZBLBJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NOS2/c1-12-6-8-18(9-7-12)17(20)21-11-16(19)15-10-13(2)4-5-14(15)3/h4-5,10,12H,6-9,11H2,1-3H3.
What are the key properties of [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate?
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate has a molecular weight of 321.51 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate is sourced from PubChem (CID 39922899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).