[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-methylcarbamimidothioate

C20H17ClF3N3O3S — CID 3637104

IUPAC[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-methylcarbamimidothioate
SMILESC/N=C(/Nc1ccc(Cl)c(C(F)(F)F)c1)SC1CC(=O)N(c2ccc(OC)cc2)C1=O
InChIInChI=1S/C20H17ClF3N3O3S/c1-25-19(26-11-3-8-15(21)14(9-11)20(22,23)24)31-16-10-17(28)27(18(16)29)12-4-6-13(30-2)7-5-12/h3-9,16H,10H2,1-2H3,(H,25,26)
InChIKeyPAAGLSKWRCSFAC-UHFFFAOYSA-N
MW471.89 g/mol
LogP4.83
Rot. Bonds4

About [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-methylcarbamimidothioate

[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-methylcarbamimidothioate (PubChem CID 3637104) has the molecular formula C20H17ClF3N3O3S and a molecular weight of 471.89 g/mol. Its IUPAC name is [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-methylcarbamimidothioate.

Molecular Properties

Compound Name[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-methylcarbamimidothioate
PubChem CID3637104
Molecular FormulaC20H17ClF3N3O3S
Molecular Weight471.89 g/mol
Exact Mass471.06
IUPAC Name[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-methylcarbamimidothioate
SMILESC/N=C(/Nc1ccc(Cl)c(C(F)(F)F)c1)SC1CC(=O)N(c2ccc(OC)cc2)C1=O
InChIInChI=1S/C20H17ClF3N3O3S/c1-25-19(26-11-3-8-15(21)14(9-11)20(22,23)24)31-16-10-17(28)27(18(16)29)12-4-6-13(30-2)7-5-12/h3-9,16H,10H2,1-2H3,(H,25,26)
InChIKeyPAAGLSKWRCSFAC-UHFFFAOYSA-N
XLogP4.83
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.89
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-methylcarbamimidothioate?
The IUPAC name of [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-methylcarbamimidothioate (CID 3637104) is [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-methylcarbamimidothioate.
What is the SMILES notation for [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-methylcarbamimidothioate?
The canonical SMILES for [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-methylcarbamimidothioate is C/N=C(/Nc1ccc(Cl)c(C(F)(F)F)c1)SC1CC(=O)N(c2ccc(OC)cc2)C1=O.
What is the InChIKey of [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-methylcarbamimidothioate?
The InChIKey is PAAGLSKWRCSFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N3O3S/c1-25-19(26-11-3-8-15(21)14(9-11)20(22,23)24)31-16-10-17(28)27(18(16)29)12-4-6-13(30-2)7-5-12/h3-9,16H,10H2,1-2H3,(H,25,26).
What are the key properties of [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-methylcarbamimidothioate?
[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-methylcarbamimidothioate has a molecular weight of 471.89 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-methylcarbamimidothioate is sourced from PubChem (CID 3637104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).