[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(4-bromophenyl)methylideneamino]carbamimidothioate

C20H19BrN4O3S — CID 6752297

IUPAC[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(4-bromophenyl)methylideneamino]carbamimidothioate
SMILESCCOc1ccc(N2C(=O)C[C@@H](SC(N)=N/N=C\c3ccc(Br)cc3)C2=O)cc1
InChIInChI=1S/C20H19BrN4O3S/c1-2-28-16-9-7-15(8-10-16)25-18(26)11-17(19(25)27)29-20(22)24-23-12-13-3-5-14(21)6-4-13/h3-10,12,17H,2,11H2,1H3,(H2,22,24)/b23-12-/t17-/m1/s1
InChIKeyDMUDFUIOTUVFDK-NSTHGIQOSA-N
MW475.37 g/mol
LogP3.56
Rot. Bonds6

About [(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(4-bromophenyl)methylideneamino]carbamimidothioate

[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(4-bromophenyl)methylideneamino]carbamimidothioate (PubChem CID 6752297) has the molecular formula C20H19BrN4O3S and a molecular weight of 475.37 g/mol. Its IUPAC name is [(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(4-bromophenyl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Name[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(4-bromophenyl)methylideneamino]carbamimidothioate
PubChem CID6752297
Molecular FormulaC20H19BrN4O3S
Molecular Weight475.37 g/mol
Exact Mass474.04
IUPAC Name[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(4-bromophenyl)methylideneamino]carbamimidothioate
SMILESCCOc1ccc(N2C(=O)C[C@@H](SC(N)=N/N=C\c3ccc(Br)cc3)C2=O)cc1
InChIInChI=1S/C20H19BrN4O3S/c1-2-28-16-9-7-15(8-10-16)25-18(26)11-17(19(25)27)29-20(22)24-23-12-13-3-5-14(21)6-4-13/h3-10,12,17H,2,11H2,1H3,(H2,22,24)/b23-12-/t17-/m1/s1
InChIKeyDMUDFUIOTUVFDK-NSTHGIQOSA-N
XLogP3.56
TPSA97.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.37
LogP ≤ 53.56
H-Bond Donors ≤ 51
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-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-bromophenyl)methylideneamino]carbamimidothioate
CID 3089468
[(3S)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]carbamimidothioate
CID 136734113
[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-(quinolin-4-ylmethylideneamino)carbamimidothioate
CID 3367785
[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate
CID 135666912
[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate
CID 135954548
[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[[4-(dimethylamino)phenyl]methylideneamino]carbamimidothioate
CID 2836376
[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]carbamimidothioate
CID 172980665
[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-(1,3-benzodioxol-5-ylmethylideneamino)carbamimidothioate
CID 3798270
[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-(2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 135646914
[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-phenylethylideneamino]carbamimidothioate
CID 7183910
[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(4-methoxyphenyl)ethylideneamino]carbamimidothioate
CID 51578176
4-[(3S)-3-[N'-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 6851143

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(4-bromophenyl)methylideneamino]carbamimidothioate?
The IUPAC name of [(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(4-bromophenyl)methylideneamino]carbamimidothioate (CID 6752297) is [(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(4-bromophenyl)methylideneamino]carbamimidothioate.
What is the SMILES notation for [(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(4-bromophenyl)methylideneamino]carbamimidothioate?
The canonical SMILES for [(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(4-bromophenyl)methylideneamino]carbamimidothioate is CCOc1ccc(N2C(=O)C[C@@H](SC(N)=N/N=C\c3ccc(Br)cc3)C2=O)cc1.
What is the InChIKey of [(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(4-bromophenyl)methylideneamino]carbamimidothioate?
The InChIKey is DMUDFUIOTUVFDK-NSTHGIQOSA-N. The full InChI is InChI=1S/C20H19BrN4O3S/c1-2-28-16-9-7-15(8-10-16)25-18(26)11-17(19(25)27)29-20(22)24-23-12-13-3-5-14(21)6-4-13/h3-10,12,17H,2,11H2,1H3,(H2,22,24)/b23-12-/t17-/m1/s1.
What are the key properties of [(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(4-bromophenyl)methylideneamino]carbamimidothioate?
[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(4-bromophenyl)methylideneamino]carbamimidothioate has a molecular weight of 475.37 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(4-bromophenyl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 6752297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).