[2-(3,4-dimethylanilino)-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate

C19H26N2O3S2 — CID 8722135

IUPAC[2-(3,4-dimethylanilino)-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
SMILESCc1ccc(NC(=O)COC(=O)CSC(=S)N2CCC(C)CC2)cc1C
InChIInChI=1S/C19H26N2O3S2/c1-13-6-8-21(9-7-13)19(25)26-12-18(23)24-11-17(22)20-16-5-4-14(2)15(3)10-16/h4-5,10,13H,6-9,11-12H2,1-3H3,(H,20,22)
InChIKeyJRBONHNMKRVUKL-UHFFFAOYSA-N
MW394.56 g/mol
LogP3.54
Rot. Bonds5

About [2-(3,4-dimethylanilino)-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate

[2-(3,4-dimethylanilino)-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate (PubChem CID 8722135) has the molecular formula C19H26N2O3S2 and a molecular weight of 394.56 g/mol. Its IUPAC name is [2-(3,4-dimethylanilino)-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate.

Molecular Properties

Compound Name[2-(3,4-dimethylanilino)-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
PubChem CID8722135
Molecular FormulaC19H26N2O3S2
Molecular Weight394.56 g/mol
Exact Mass394.14
IUPAC Name[2-(3,4-dimethylanilino)-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
SMILESCc1ccc(NC(=O)COC(=O)CSC(=S)N2CCC(C)CC2)cc1C
InChIInChI=1S/C19H26N2O3S2/c1-13-6-8-21(9-7-13)19(25)26-12-18(23)24-11-17(22)20-16-5-4-14(2)15(3)10-16/h4-5,10,13H,6-9,11-12H2,1-3H3,(H,20,22)
InChIKeyJRBONHNMKRVUKL-UHFFFAOYSA-N
XLogP3.54
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-acetylanilino)-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 8722124
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 8722126
[2-(3,4-dichloroanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 5162545
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 8722137
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 27737938
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 8722172
(2-anilino-2-oxoethyl) 2-(pyrrolidine-1-carbothioylsulfanyl)acetate
CID 8660171
[2-(2,5-dimethylanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 4665305
methyl 4-methyl-3-[[2-(4-methylpiperidine-1-carbothioyl)sulfanylacetyl]amino]benzoate
CID 9192903
[2-(3,4-dimethylanilino)-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7899072
[2-(2,4-dimethylanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 9191684
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-(3,4-dimethylanilino)-4-oxobutanoate
CID 17260934

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate?
The IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate (CID 8722135) is [2-(3,4-dimethylanilino)-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate.
What is the SMILES notation for [2-(3,4-dimethylanilino)-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate?
The canonical SMILES for [2-(3,4-dimethylanilino)-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate is Cc1ccc(NC(=O)COC(=O)CSC(=S)N2CCC(C)CC2)cc1C.
What is the InChIKey of [2-(3,4-dimethylanilino)-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate?
The InChIKey is JRBONHNMKRVUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3S2/c1-13-6-8-21(9-7-13)19(25)26-12-18(23)24-11-17(22)20-16-5-4-14(2)15(3)10-16/h4-5,10,13H,6-9,11-12H2,1-3H3,(H,20,22).
What are the key properties of [2-(3,4-dimethylanilino)-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate?
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate has a molecular weight of 394.56 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylanilino)-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate is sourced from PubChem (CID 8722135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).