[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N-(1,3-benzodioxol-5-yl)-N'-ethylcarbamimidothioate

C20H18BrN3O4S — CID 6341722

IUPAC[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N-(1,3-benzodioxol-5-yl)-N'-ethylcarbamimidothioate
SMILESCC/N=C(/Nc1ccc2c(c1)OCO2)S[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C20H18BrN3O4S/c1-2-22-20(23-13-5-8-15-16(9-13)28-11-27-15)29-17-10-18(25)24(19(17)26)14-6-3-12(21)4-7-14/h3-9,17H,2,10-11H2,1H3,(H,22,23)/t17-/m0/s1
InChIKeyLVQXBTRFVGNWIM-KRWDZBQOSA-N
MW476.35 g/mol
LogP4.03
Rot. Bonds4

About [(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N-(1,3-benzodioxol-5-yl)-N'-ethylcarbamimidothioate

[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N-(1,3-benzodioxol-5-yl)-N'-ethylcarbamimidothioate (PubChem CID 6341722) has the molecular formula C20H18BrN3O4S and a molecular weight of 476.35 g/mol. Its IUPAC name is [(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N-(1,3-benzodioxol-5-yl)-N'-ethylcarbamimidothioate.

Molecular Properties

Compound Name[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N-(1,3-benzodioxol-5-yl)-N'-ethylcarbamimidothioate
PubChem CID6341722
Molecular FormulaC20H18BrN3O4S
Molecular Weight476.35 g/mol
Exact Mass475.02
IUPAC Name[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N-(1,3-benzodioxol-5-yl)-N'-ethylcarbamimidothioate
SMILESCC/N=C(/Nc1ccc2c(c1)OCO2)S[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C20H18BrN3O4S/c1-2-22-20(23-13-5-8-15-16(9-13)28-11-27-15)29-17-10-18(25)24(19(17)26)14-6-3-12(21)4-7-14/h3-9,17H,2,10-11H2,1H3,(H,22,23)/t17-/m0/s1
InChIKeyLVQXBTRFVGNWIM-KRWDZBQOSA-N
XLogP4.03
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.35
LogP ≤ 54.03
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': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(1,3-benzodioxol-5-yl)-N'-ethylcarbamimidothioate
CID 6552687
[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-ethyl-N-(3-fluorophenyl)carbamimidothioate
CID 19617307
[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-chloro-4-methylphenyl)-N'-ethylcarbamimidothioate
CID 6342804
[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-ethyl-N-(4-fluorophenyl)carbamimidothioate
CID 4080406
[(3S)-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(1,3-benzodioxol-5-yl)-N'-methylcarbamimidothioate
CID 6343158
[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-ethyl-N-phenylcarbamimidothioate
CID 6342752
4-[(3S)-3-[N'-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 6343244
4-[(3R)-3-[N'-ethyl-N-(3-fluorophenyl)carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 34361386
methyl 4-[3-[N'-(1,3-benzodioxol-5-ylmethyl)-N-phenylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 3880582
[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-chloro-4-methylphenyl)-N'-methylcarbamimidothioate
CID 3126854
[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-ethyl-N-(4-fluorophenyl)carbamimidothioate
CID 2162245
4-[(3R)-3-[N-(3,5-dichlorophenyl)-N'-ethylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 6552659

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N-(1,3-benzodioxol-5-yl)-N'-ethylcarbamimidothioate?
The IUPAC name of [(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N-(1,3-benzodioxol-5-yl)-N'-ethylcarbamimidothioate (CID 6341722) is [(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N-(1,3-benzodioxol-5-yl)-N'-ethylcarbamimidothioate.
What is the SMILES notation for [(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N-(1,3-benzodioxol-5-yl)-N'-ethylcarbamimidothioate?
The canonical SMILES for [(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N-(1,3-benzodioxol-5-yl)-N'-ethylcarbamimidothioate is CC/N=C(/Nc1ccc2c(c1)OCO2)S[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O.
What is the InChIKey of [(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N-(1,3-benzodioxol-5-yl)-N'-ethylcarbamimidothioate?
The InChIKey is LVQXBTRFVGNWIM-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H18BrN3O4S/c1-2-22-20(23-13-5-8-15-16(9-13)28-11-27-15)29-17-10-18(25)24(19(17)26)14-6-3-12(21)4-7-14/h3-9,17H,2,10-11H2,1H3,(H,22,23)/t17-/m0/s1.
What are the key properties of [(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N-(1,3-benzodioxol-5-yl)-N'-ethylcarbamimidothioate?
[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N-(1,3-benzodioxol-5-yl)-N'-ethylcarbamimidothioate has a molecular weight of 476.35 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N-(1,3-benzodioxol-5-yl)-N'-ethylcarbamimidothioate is sourced from PubChem (CID 6341722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).