[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-ethyl-N-(3-fluorophenyl)carbamimidothioate

C19H17BrFN3O2S — CID 19617307

IUPAC[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-ethyl-N-(3-fluorophenyl)carbamimidothioate
SMILESCC/N=C(\Nc1cccc(F)c1)SC1CC(=O)N(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C19H17BrFN3O2S/c1-2-22-19(23-14-5-3-4-13(21)10-14)27-16-11-17(25)24(18(16)26)15-8-6-12(20)7-9-15/h3-10,16H,2,11H2,1H3,(H,22,23)
InChIKeyWQCDLWNSNVZLKN-UHFFFAOYSA-N
MW450.33 g/mol
LogP4.44
Rot. Bonds4

About [1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-ethyl-N-(3-fluorophenyl)carbamimidothioate

[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-ethyl-N-(3-fluorophenyl)carbamimidothioate (PubChem CID 19617307) has the molecular formula C19H17BrFN3O2S and a molecular weight of 450.33 g/mol. Its IUPAC name is [1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-ethyl-N-(3-fluorophenyl)carbamimidothioate.

Molecular Properties

Compound Name[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-ethyl-N-(3-fluorophenyl)carbamimidothioate
PubChem CID19617307
Molecular FormulaC19H17BrFN3O2S
Molecular Weight450.33 g/mol
Exact Mass449.02
IUPAC Name[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-ethyl-N-(3-fluorophenyl)carbamimidothioate
SMILESCC/N=C(\Nc1cccc(F)c1)SC1CC(=O)N(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C19H17BrFN3O2S/c1-2-22-19(23-14-5-3-4-13(21)10-14)27-16-11-17(25)24(18(16)26)15-8-6-12(20)7-9-15/h3-10,16H,2,11H2,1H3,(H,22,23)
InChIKeyWQCDLWNSNVZLKN-UHFFFAOYSA-N
XLogP4.44
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.33
LogP ≤ 54.44
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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Related Compounds

4-[(3R)-3-[N'-ethyl-N-(3-fluorophenyl)carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 34361386
[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N-(1,3-benzodioxol-5-yl)-N'-ethylcarbamimidothioate
CID 6341722
[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-ethyl-N-phenylcarbamimidothioate
CID 6342752
[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-chloro-4-methylphenyl)-N'-ethylcarbamimidothioate
CID 6342804
[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-fluorophenyl)-N'-methylcarbamimidothioate
CID 6342195
2-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(3-fluorophenyl)acetamide
CID 1041144
[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-chlorophenyl)-N'-ethylcarbamimidothioate
CID 19577622
[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-chlorophenyl)-N'-ethylcarbamimidothioate
CID 40557613
[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-ethyl-N-(4-fluorophenyl)carbamimidothioate
CID 4080406
4-[(3S)-3-(N'-ethyl-N-phenylcarbamimidoyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 7783107
methyl 4-[(3S)-3-(N'-ethyl-N-phenylcarbamimidoyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 6343150
[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-ethyl-N-(4-fluorophenyl)carbamimidothioate
CID 2162245

Frequently Asked Questions

What is the IUPAC name of [1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-ethyl-N-(3-fluorophenyl)carbamimidothioate?
The IUPAC name of [1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-ethyl-N-(3-fluorophenyl)carbamimidothioate (CID 19617307) is [1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-ethyl-N-(3-fluorophenyl)carbamimidothioate.
What is the SMILES notation for [1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-ethyl-N-(3-fluorophenyl)carbamimidothioate?
The canonical SMILES for [1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-ethyl-N-(3-fluorophenyl)carbamimidothioate is CC/N=C(\Nc1cccc(F)c1)SC1CC(=O)N(c2ccc(Br)cc2)C1=O.
What is the InChIKey of [1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-ethyl-N-(3-fluorophenyl)carbamimidothioate?
The InChIKey is WQCDLWNSNVZLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrFN3O2S/c1-2-22-19(23-14-5-3-4-13(21)10-14)27-16-11-17(25)24(18(16)26)15-8-6-12(20)7-9-15/h3-10,16H,2,11H2,1H3,(H,22,23).
What are the key properties of [1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-ethyl-N-(3-fluorophenyl)carbamimidothioate?
[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-ethyl-N-(3-fluorophenyl)carbamimidothioate has a molecular weight of 450.33 g/mol, XLogP of 4.44, 4 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'-ethyl-N-(3-fluorophenyl)carbamimidothioate is sourced from PubChem (CID 19617307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).