[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate

C18H20ClF3N2O3S2 — CID 27737938

IUPAC[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
SMILESCC1CCN(C(=S)SCC(=O)OCC(=O)Nc2c(Cl)cccc2C(F)(F)F)CC1
InChIInChI=1S/C18H20ClF3N2O3S2/c1-11-5-7-24(8-6-11)17(28)29-10-15(26)27-9-14(25)23-16-12(18(20,21)22)3-2-4-13(16)19/h2-4,11H,5-10H2,1H3,(H,23,25)
InChIKeyRJZTXCBRPWRWMH-UHFFFAOYSA-N
MW468.95 g/mol
LogP4.59
Rot. Bonds5

About [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate

[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate (PubChem CID 27737938) has the molecular formula C18H20ClF3N2O3S2 and a molecular weight of 468.95 g/mol. Its IUPAC name is [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
PubChem CID27737938
Molecular FormulaC18H20ClF3N2O3S2
Molecular Weight468.95 g/mol
Exact Mass468.06
IUPAC Name[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
SMILESCC1CCN(C(=S)SCC(=O)OCC(=O)Nc2c(Cl)cccc2C(F)(F)F)CC1
InChIInChI=1S/C18H20ClF3N2O3S2/c1-11-5-7-24(8-6-11)17(28)29-10-15(26)27-9-14(25)23-16-12(18(20,21)22)3-2-4-13(16)19/h2-4,11H,5-10H2,1H3,(H,23,25)
InChIKeyRJZTXCBRPWRWMH-UHFFFAOYSA-N
XLogP4.59
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.95
LogP ≤ 54.59
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-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 8722126
[2-(3-acetylanilino)-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 8722124
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 8722135
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 8722137
[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
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 8959525
N-[2-chloro-6-(trifluoromethyl)phenyl]-2-(cyclopropylmethylamino)acetamide
CID 60841931
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] naphthalene-2-carboxylate
CID 7698551
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 7668586
[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 55391783
[2-(3,4-dichloroanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 5162545

Frequently Asked Questions

What is the IUPAC name of [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate?
The IUPAC name of [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate (CID 27737938) is [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate.
What is the SMILES notation for [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate?
The canonical SMILES for [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate is CC1CCN(C(=S)SCC(=O)OCC(=O)Nc2c(Cl)cccc2C(F)(F)F)CC1.
What is the InChIKey of [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate?
The InChIKey is RJZTXCBRPWRWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClF3N2O3S2/c1-11-5-7-24(8-6-11)17(28)29-10-15(26)27-9-14(25)23-16-12(18(20,21)22)3-2-4-13(16)19/h2-4,11H,5-10H2,1H3,(H,23,25).
What are the key properties of [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate?
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate has a molecular weight of 468.95 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate is sourced from PubChem (CID 27737938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).