[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-1-thiophen-2-ylethylideneamino]carbamimidothioate

C18H18N4O3S2 — CID 172915254

IUPAC[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-1-thiophen-2-ylethylideneamino]carbamimidothioate
SMILESCOc1ccc(N2C(=O)CC(SC(N)=N/N=C(\C)c3cccs3)C2=O)cc1
InChIInChI=1S/C18H18N4O3S2/c1-11(14-4-3-9-26-14)20-21-18(19)27-15-10-16(23)22(17(15)24)12-5-7-13(25-2)8-6-12/h3-9,15H,10H2,1-2H3,(H2,19,21)/b20-11+
InChIKeyVQKNVDMTYTWAPP-RGVLZGJSSA-N
MW402.50 g/mol
LogP2.86
Rot. Bonds5

About [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-1-thiophen-2-ylethylideneamino]carbamimidothioate

[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-1-thiophen-2-ylethylideneamino]carbamimidothioate (PubChem CID 172915254) has the molecular formula C18H18N4O3S2 and a molecular weight of 402.50 g/mol. Its IUPAC name is [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-1-thiophen-2-ylethylideneamino]carbamimidothioate.

Molecular Properties

Compound Name[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-1-thiophen-2-ylethylideneamino]carbamimidothioate
PubChem CID172915254
Molecular FormulaC18H18N4O3S2
Molecular Weight402.50 g/mol
Exact Mass402.08
IUPAC Name[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-1-thiophen-2-ylethylideneamino]carbamimidothioate
SMILESCOc1ccc(N2C(=O)CC(SC(N)=N/N=C(\C)c3cccs3)C2=O)cc1
InChIInChI=1S/C18H18N4O3S2/c1-11(14-4-3-9-26-14)20-21-18(19)27-15-10-16(23)22(17(15)24)12-5-7-13(25-2)8-6-12/h3-9,15H,10H2,1-2H3,(H2,19,21)/b20-11+
InChIKeyVQKNVDMTYTWAPP-RGVLZGJSSA-N
XLogP2.86
TPSA97.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N'-[(Z)-1-thiophen-2-ylethylideneamino]carbamimidothioate
CID 7455921
[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-1-phenylethylideneamino]carbamimidothioate
CID 11836544
[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]carbamimidothioate
CID 136863553
(2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-[(E)-1-(4-methoxyphenyl)ethylideneamino]carbamimidothioate
CID 11836550
[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]carbamimidothioate
CID 136732715
[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-1-(4-hydroxyphenyl)ethylideneamino]carbamimidothioate
CID 135613344
[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(4-methoxyphenyl)ethylideneamino]carbamimidothioate
CID 51578176
4-[(3R)-3-[N'-[1-(4-methoxyphenyl)ethylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 129441338
[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-phenylethylideneamino]carbamimidothioate
CID 7183910
[(3S)-1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(4-fluorophenyl)ethylideneamino]carbamimidothioate
CID 7124784
[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-phenylpentylideneamino]carbamimidothioate
CID 7098904
[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(4-chlorophenyl)ethylideneamino]carbamimidothioate
CID 27273198

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-1-thiophen-2-ylethylideneamino]carbamimidothioate?
The IUPAC name of [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-1-thiophen-2-ylethylideneamino]carbamimidothioate (CID 172915254) is [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-1-thiophen-2-ylethylideneamino]carbamimidothioate.
What is the SMILES notation for [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-1-thiophen-2-ylethylideneamino]carbamimidothioate?
The canonical SMILES for [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-1-thiophen-2-ylethylideneamino]carbamimidothioate is COc1ccc(N2C(=O)CC(SC(N)=N/N=C(\C)c3cccs3)C2=O)cc1.
What is the InChIKey of [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-1-thiophen-2-ylethylideneamino]carbamimidothioate?
The InChIKey is VQKNVDMTYTWAPP-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H18N4O3S2/c1-11(14-4-3-9-26-14)20-21-18(19)27-15-10-16(23)22(17(15)24)12-5-7-13(25-2)8-6-12/h3-9,15H,10H2,1-2H3,(H2,19,21)/b20-11+.
What are the key properties of [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-1-thiophen-2-ylethylideneamino]carbamimidothioate?
[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-1-thiophen-2-ylethylideneamino]carbamimidothioate has a molecular weight of 402.50 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-1-thiophen-2-ylethylideneamino]carbamimidothioate is sourced from PubChem (CID 172915254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).