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

C19H18BrN3O3S — CID 3126836

IUPAC[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-bromophenyl)-N'-methylcarbamimidothioate
SMILESC/N=C(\Nc1ccc(Br)cc1)SC1CC(=O)N(c2ccc(OC)cc2)C1=O
InChIInChI=1S/C19H18BrN3O3S/c1-21-19(22-13-5-3-12(20)4-6-13)27-16-11-17(24)23(18(16)25)14-7-9-15(26-2)10-8-14/h3-10,16H,11H2,1-2H3,(H,21,22)
InChIKeyFVERHLBWTIPBQD-UHFFFAOYSA-N
MW448.34 g/mol
LogP3.92
Rot. Bonds4

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

[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-bromophenyl)-N'-methylcarbamimidothioate (PubChem CID 3126836) has the molecular formula C19H18BrN3O3S and a molecular weight of 448.34 g/mol. Its IUPAC name is [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-bromophenyl)-N'-methylcarbamimidothioate.

Molecular Properties

Compound Name[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-bromophenyl)-N'-methylcarbamimidothioate
PubChem CID3126836
Molecular FormulaC19H18BrN3O3S
Molecular Weight448.34 g/mol
Exact Mass447.03
IUPAC Name[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-bromophenyl)-N'-methylcarbamimidothioate
SMILESC/N=C(\Nc1ccc(Br)cc1)SC1CC(=O)N(c2ccc(OC)cc2)C1=O
InChIInChI=1S/C19H18BrN3O3S/c1-21-19(22-13-5-3-12(20)4-6-13)27-16-11-17(24)23(18(16)25)14-7-9-15(26-2)10-8-14/h3-10,16H,11H2,1-2H3,(H,21,22)
InChIKeyFVERHLBWTIPBQD-UHFFFAOYSA-N
XLogP3.92
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.34
LogP ≤ 53.92
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'}

Analyze [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-bromophenyl)-N'-methylcarbamimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-bromophenyl)-N'-methylcarbamimidothioate?
The IUPAC name of [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-bromophenyl)-N'-methylcarbamimidothioate (CID 3126836) is [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-bromophenyl)-N'-methylcarbamimidothioate.
What is the SMILES notation for [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-bromophenyl)-N'-methylcarbamimidothioate?
The canonical SMILES for [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-bromophenyl)-N'-methylcarbamimidothioate is C/N=C(\Nc1ccc(Br)cc1)SC1CC(=O)N(c2ccc(OC)cc2)C1=O.
What is the InChIKey of [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-bromophenyl)-N'-methylcarbamimidothioate?
The InChIKey is FVERHLBWTIPBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O3S/c1-21-19(22-13-5-3-12(20)4-6-13)27-16-11-17(24)23(18(16)25)14-7-9-15(26-2)10-8-14/h3-10,16H,11H2,1-2H3,(H,21,22).
What are the key properties of [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-bromophenyl)-N'-methylcarbamimidothioate?
[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-bromophenyl)-N'-methylcarbamimidothioate has a molecular weight of 448.34 g/mol, XLogP of 3.92, 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-bromophenyl)-N'-methylcarbamimidothioate is sourced from PubChem (CID 3126836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).