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

C19H17BrClN3O2S — CID 3126854

IUPAC[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-chloro-4-methylphenyl)-N'-methylcarbamimidothioate
SMILESC/N=C(/Nc1ccc(C)c(Cl)c1)SC1CC(=O)N(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C19H17BrClN3O2S/c1-11-3-6-13(9-15(11)21)23-19(22-2)27-16-10-17(25)24(18(16)26)14-7-4-12(20)5-8-14/h3-9,16H,10H2,1-2H3,(H,22,23)
InChIKeyUNTAKIVWSNTYBD-UHFFFAOYSA-N
MW466.79 g/mol
LogP4.87
Rot. Bonds3

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

[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-chloro-4-methylphenyl)-N'-methylcarbamimidothioate (PubChem CID 3126854) has the molecular formula C19H17BrClN3O2S and a molecular weight of 466.79 g/mol. Its IUPAC name is [1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-chloro-4-methylphenyl)-N'-methylcarbamimidothioate.

Molecular Properties

Compound Name[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-chloro-4-methylphenyl)-N'-methylcarbamimidothioate
PubChem CID3126854
Molecular FormulaC19H17BrClN3O2S
Molecular Weight466.79 g/mol
Exact Mass464.99
IUPAC Name[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-chloro-4-methylphenyl)-N'-methylcarbamimidothioate
SMILESC/N=C(/Nc1ccc(C)c(Cl)c1)SC1CC(=O)N(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C19H17BrClN3O2S/c1-11-3-6-13(9-15(11)21)23-19(22-2)27-16-10-17(25)24(18(16)26)14-7-4-12(20)5-8-14/h3-9,16H,10H2,1-2H3,(H,22,23)
InChIKeyUNTAKIVWSNTYBD-UHFFFAOYSA-N
XLogP4.87
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.79
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of [1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-chloro-4-methylphenyl)-N'-methylcarbamimidothioate?
The IUPAC name of [1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-chloro-4-methylphenyl)-N'-methylcarbamimidothioate (CID 3126854) is [1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-chloro-4-methylphenyl)-N'-methylcarbamimidothioate.
What is the SMILES notation for [1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-chloro-4-methylphenyl)-N'-methylcarbamimidothioate?
The canonical SMILES for [1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-chloro-4-methylphenyl)-N'-methylcarbamimidothioate is C/N=C(/Nc1ccc(C)c(Cl)c1)SC1CC(=O)N(c2ccc(Br)cc2)C1=O.
What is the InChIKey of [1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-chloro-4-methylphenyl)-N'-methylcarbamimidothioate?
The InChIKey is UNTAKIVWSNTYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrClN3O2S/c1-11-3-6-13(9-15(11)21)23-19(22-2)27-16-10-17(25)24(18(16)26)14-7-4-12(20)5-8-14/h3-9,16H,10H2,1-2H3,(H,22,23).
What are the key properties of [1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-chloro-4-methylphenyl)-N'-methylcarbamimidothioate?
[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-chloro-4-methylphenyl)-N'-methylcarbamimidothioate has a molecular weight of 466.79 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-chloro-4-methylphenyl)-N'-methylcarbamimidothioate is sourced from PubChem (CID 3126854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).