[(3S)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3,5-dichlorophenyl)-N'-methylcarbamimidothioate

C20H19Cl2N3O3S — CID 6342213

IUPAC[(3S)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3,5-dichlorophenyl)-N'-methylcarbamimidothioate
SMILESCCOc1cccc(N2C(=O)C[C@H](S/C(=N\C)Nc3cc(Cl)cc(Cl)c3)C2=O)c1
InChIInChI=1S/C20H19Cl2N3O3S/c1-3-28-16-6-4-5-15(10-16)25-18(26)11-17(19(25)27)29-20(23-2)24-14-8-12(21)7-13(22)9-14/h4-10,17H,3,11H2,1-2H3,(H,23,24)/t17-/m0/s1
InChIKeyICWGYBIYGKSFIB-KRWDZBQOSA-N
MW452.36 g/mol
LogP4.86
Rot. Bonds5

About [(3S)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3,5-dichlorophenyl)-N'-methylcarbamimidothioate

[(3S)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3,5-dichlorophenyl)-N'-methylcarbamimidothioate (PubChem CID 6342213) has the molecular formula C20H19Cl2N3O3S and a molecular weight of 452.36 g/mol. Its IUPAC name is [(3S)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3,5-dichlorophenyl)-N'-methylcarbamimidothioate.

Molecular Properties

Compound Name[(3S)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3,5-dichlorophenyl)-N'-methylcarbamimidothioate
PubChem CID6342213
Molecular FormulaC20H19Cl2N3O3S
Molecular Weight452.36 g/mol
Exact Mass451.05
IUPAC Name[(3S)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3,5-dichlorophenyl)-N'-methylcarbamimidothioate
SMILESCCOc1cccc(N2C(=O)C[C@H](S/C(=N\C)Nc3cc(Cl)cc(Cl)c3)C2=O)c1
InChIInChI=1S/C20H19Cl2N3O3S/c1-3-28-16-6-4-5-15(10-16)25-18(26)11-17(19(25)27)29-20(23-2)24-14-8-12(21)7-13(22)9-14/h4-10,17H,3,11H2,1-2H3,(H,23,24)/t17-/m0/s1
InChIKeyICWGYBIYGKSFIB-KRWDZBQOSA-N
XLogP4.86
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.36
LogP ≤ 54.86
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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Related Compounds

N-(4-chlorophenyl)-2-[(3S)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 1109118
[1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate
CID 2866482
[(3R)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-acetamidocarbamimidothioate
CID 6558438
[1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-methylcarbamimidothioate
CID 3402748
4-[(3R)-3-[N-(3,5-dichlorophenyl)-N'-ethylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 6552659
[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-chlorophenyl)-N'-ethylcarbamimidothioate
CID 19577622
[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-chlorophenyl)-N'-ethylcarbamimidothioate
CID 40557613
[(3R)-1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-fluorophenyl)-N'-methylcarbamimidothioate
CID 7346033
4-[(3S)-3-[N-(3-methoxyphenyl)-N'-methylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 6342181
[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-iodophenyl)-N'-methylcarbamimidothioate
CID 6342766
[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-fluorophenyl)-N'-methylcarbamimidothioate
CID 6342195
[(3R)-1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-fluorophenyl)-N'-methylcarbamimidothioate
CID 7346028

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3,5-dichlorophenyl)-N'-methylcarbamimidothioate?
The IUPAC name of [(3S)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3,5-dichlorophenyl)-N'-methylcarbamimidothioate (CID 6342213) is [(3S)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3,5-dichlorophenyl)-N'-methylcarbamimidothioate.
What is the SMILES notation for [(3S)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3,5-dichlorophenyl)-N'-methylcarbamimidothioate?
The canonical SMILES for [(3S)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3,5-dichlorophenyl)-N'-methylcarbamimidothioate is CCOc1cccc(N2C(=O)C[C@H](S/C(=N\C)Nc3cc(Cl)cc(Cl)c3)C2=O)c1.
What is the InChIKey of [(3S)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3,5-dichlorophenyl)-N'-methylcarbamimidothioate?
The InChIKey is ICWGYBIYGKSFIB-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H19Cl2N3O3S/c1-3-28-16-6-4-5-15(10-16)25-18(26)11-17(19(25)27)29-20(23-2)24-14-8-12(21)7-13(22)9-14/h4-10,17H,3,11H2,1-2H3,(H,23,24)/t17-/m0/s1.
What are the key properties of [(3S)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3,5-dichlorophenyl)-N'-methylcarbamimidothioate?
[(3S)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3,5-dichlorophenyl)-N'-methylcarbamimidothioate has a molecular weight of 452.36 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3,5-dichlorophenyl)-N'-methylcarbamimidothioate is sourced from PubChem (CID 6342213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).