[(3R)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-acetamidocarbamimidothioate

C15H18N4O4S — CID 6558438

IUPAC[(3R)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-acetamidocarbamimidothioate
SMILESCCOc1cccc(N2C(=O)C[C@@H](S/C(N)=N\NC(C)=O)C2=O)c1
InChIInChI=1S/C15H18N4O4S/c1-3-23-11-6-4-5-10(7-11)19-13(21)8-12(14(19)22)24-15(16)18-17-9(2)20/h4-7,12H,3,8H2,1-2H3,(H2,16,18)(H,17,20)/t12-/m1/s1
InChIKeyCPWFWCNDJMRGBG-GFCCVEGCSA-N
MW350.40 g/mol
LogP0.82
Rot. Bonds5

About [(3R)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-acetamidocarbamimidothioate

[(3R)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-acetamidocarbamimidothioate (PubChem CID 6558438) has the molecular formula C15H18N4O4S and a molecular weight of 350.40 g/mol. Its IUPAC name is [(3R)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-acetamidocarbamimidothioate.

Molecular Properties

Compound Name[(3R)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-acetamidocarbamimidothioate
PubChem CID6558438
Molecular FormulaC15H18N4O4S
Molecular Weight350.40 g/mol
Exact Mass350.10
IUPAC Name[(3R)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-acetamidocarbamimidothioate
SMILESCCOc1cccc(N2C(=O)C[C@@H](S/C(N)=N\NC(C)=O)C2=O)c1
InChIInChI=1S/C15H18N4O4S/c1-3-23-11-6-4-5-10(7-11)19-13(21)8-12(14(19)22)24-15(16)18-17-9(2)20/h4-7,12H,3,8H2,1-2H3,(H2,16,18)(H,17,20)/t12-/m1/s1
InChIKeyCPWFWCNDJMRGBG-GFCCVEGCSA-N
XLogP0.82
TPSA114.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[1-(5-chlorothiophen-2-yl)ethylideneamino]carbamimidothioate
CID 2882241
[(3S)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3,5-dichlorophenyl)-N'-methylcarbamimidothioate
CID 6342213
[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-phenylethylideneamino]carbamimidothioate
CID 7183910
N-(4-chlorophenyl)-2-[(3S)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 1109118
1-[(3R)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 6925117
[1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate
CID 2866482
[(3S)-1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(4-fluorophenyl)ethylideneamino]carbamimidothioate
CID 7124784
3-[2,5-dioxo-3-[N'-[(E)-1-phenylethylideneamino]carbamimidoyl]sulfanylpyrrolidin-1-yl]benzoic acid
CID 172981041
[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(4-bromophenyl)methylideneamino]carbamimidothioate
CID 6752297
(2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-aminocarbamimidothioate
CID 77059887
[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-phenylcarbamimidothioate
CID 2833591
1-[1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-piperidin-1-ylpiperidine-4-carboxamide
CID 2884054

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-acetamidocarbamimidothioate?
The IUPAC name of [(3R)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-acetamidocarbamimidothioate (CID 6558438) is [(3R)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-acetamidocarbamimidothioate.
What is the SMILES notation for [(3R)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-acetamidocarbamimidothioate?
The canonical SMILES for [(3R)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-acetamidocarbamimidothioate is CCOc1cccc(N2C(=O)C[C@@H](S/C(N)=N\NC(C)=O)C2=O)c1.
What is the InChIKey of [(3R)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-acetamidocarbamimidothioate?
The InChIKey is CPWFWCNDJMRGBG-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H18N4O4S/c1-3-23-11-6-4-5-10(7-11)19-13(21)8-12(14(19)22)24-15(16)18-17-9(2)20/h4-7,12H,3,8H2,1-2H3,(H2,16,18)(H,17,20)/t12-/m1/s1.
What are the key properties of [(3R)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-acetamidocarbamimidothioate?
[(3R)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-acetamidocarbamimidothioate has a molecular weight of 350.40 g/mol, XLogP of 0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-acetamidocarbamimidothioate is sourced from PubChem (CID 6558438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).