[2-(4-methylanilino)-2-oxoethyl] 2-(morpholine-4-carbothioylsulfanyl)acetate

C16H20N2O4S2 — CID 2535981

IUPAC[2-(4-methylanilino)-2-oxoethyl] 2-(morpholine-4-carbothioylsulfanyl)acetate
SMILESCc1ccc(NC(=O)COC(=O)CSC(=S)N2CCOCC2)cc1
InChIInChI=1S/C16H20N2O4S2/c1-12-2-4-13(5-3-12)17-14(19)10-22-15(20)11-24-16(23)18-6-8-21-9-7-18/h2-5H,6-11H2,1H3,(H,17,19)
InChIKeyGJVKNAFKSFEUEB-UHFFFAOYSA-N
MW368.48 g/mol
LogP1.83
Rot. Bonds5

About [2-(4-methylanilino)-2-oxoethyl] 2-(morpholine-4-carbothioylsulfanyl)acetate

[2-(4-methylanilino)-2-oxoethyl] 2-(morpholine-4-carbothioylsulfanyl)acetate (PubChem CID 2535981) has the molecular formula C16H20N2O4S2 and a molecular weight of 368.48 g/mol. Its IUPAC name is [2-(4-methylanilino)-2-oxoethyl] 2-(morpholine-4-carbothioylsulfanyl)acetate.

Molecular Properties

Compound Name[2-(4-methylanilino)-2-oxoethyl] 2-(morpholine-4-carbothioylsulfanyl)acetate
PubChem CID2535981
Molecular FormulaC16H20N2O4S2
Molecular Weight368.48 g/mol
Exact Mass368.09
IUPAC Name[2-(4-methylanilino)-2-oxoethyl] 2-(morpholine-4-carbothioylsulfanyl)acetate
SMILESCc1ccc(NC(=O)COC(=O)CSC(=S)N2CCOCC2)cc1
InChIInChI=1S/C16H20N2O4S2/c1-12-2-4-13(5-3-12)17-14(19)10-22-15(20)11-24-16(23)18-6-8-21-9-7-18/h2-5H,6-11H2,1H3,(H,17,19)
InChIKeyGJVKNAFKSFEUEB-UHFFFAOYSA-N
XLogP1.83
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Morpholine, 4-((4-amino-2,3-dihydro-3-(4-methylphenyl)-2-thioxo-5-thiazolyl)carbonyl)-
CID 891289
N-(4-((morpholin-4-yl)methyl)phenyl)acetamide
CID 783020
Ethyl 2-(2,4-dioxo-5-(p-tolylamino)thiazolidin-3-yl)acetate
CID 3155753
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate
CID 24981565
N-(4-methylphenyl)-2-{[2-(4-morpholinyl)-2-oxoethyl]sulfanyl}acetamide
CID 733613
[2-(4-Methylanilino)-2-oxoethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
CID 2537874
[2-(3,5-Dimethylanilino)-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate
CID 4789746
[2-(3-Fluoro-4-methylanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 7602200
[2-(2,5-Dimethylanilino)-2-oxoethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
CID 24687465
[1-(2-Methylanilino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate
CID 25162012
[2-Oxo-2-(2-propan-2-ylanilino)ethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
CID 25163721
[2-(3,4-Dimethylanilino)-2-oxoethyl] 2-(4-oxo-1,3-thiazolidin-3-yl)acetate
CID 2093684

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 2-(morpholine-4-carbothioylsulfanyl)acetate?
The IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 2-(morpholine-4-carbothioylsulfanyl)acetate (CID 2535981) is [2-(4-methylanilino)-2-oxoethyl] 2-(morpholine-4-carbothioylsulfanyl)acetate.
What is the SMILES notation for [2-(4-methylanilino)-2-oxoethyl] 2-(morpholine-4-carbothioylsulfanyl)acetate?
The canonical SMILES for [2-(4-methylanilino)-2-oxoethyl] 2-(morpholine-4-carbothioylsulfanyl)acetate is Cc1ccc(NC(=O)COC(=O)CSC(=S)N2CCOCC2)cc1.
What is the InChIKey of [2-(4-methylanilino)-2-oxoethyl] 2-(morpholine-4-carbothioylsulfanyl)acetate?
The InChIKey is GJVKNAFKSFEUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S2/c1-12-2-4-13(5-3-12)17-14(19)10-22-15(20)11-24-16(23)18-6-8-21-9-7-18/h2-5H,6-11H2,1H3,(H,17,19).
What are the key properties of [2-(4-methylanilino)-2-oxoethyl] 2-(morpholine-4-carbothioylsulfanyl)acetate?
[2-(4-methylanilino)-2-oxoethyl] 2-(morpholine-4-carbothioylsulfanyl)acetate has a molecular weight of 368.48 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-2-oxoethyl] 2-(morpholine-4-carbothioylsulfanyl)acetate is sourced from PubChem (CID 2535981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).