[2-[benzyl-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]amino]-2-oxoethyl] carbamimidothioate

C20H19BrN4O3S — CID 125117620

IUPAC[2-[benzyl-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]amino]-2-oxoethyl] carbamimidothioate
SMILES[H]/N=C(\N)SCC(=O)N(Cc1ccccc1)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C20H19BrN4O3S/c21-14-6-8-15(9-7-14)25-17(26)10-16(19(25)28)24(18(27)12-29-20(22)23)11-13-4-2-1-3-5-13/h1-9,16H,10-12H2,(H3,22,23)/t16-/m0/s1
InChIKeyJLLZEAWTZULIJK-INIZCTEOSA-N
MW475.37 g/mol
LogP2.74
Rot. Bonds6

About [2-[benzyl-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]amino]-2-oxoethyl] carbamimidothioate

[2-[benzyl-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]amino]-2-oxoethyl] carbamimidothioate (PubChem CID 125117620) has the molecular formula C20H19BrN4O3S and a molecular weight of 475.37 g/mol. Its IUPAC name is [2-[benzyl-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]amino]-2-oxoethyl] carbamimidothioate.

Molecular Properties

Compound Name[2-[benzyl-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]amino]-2-oxoethyl] carbamimidothioate
PubChem CID125117620
Molecular FormulaC20H19BrN4O3S
Molecular Weight475.37 g/mol
Exact Mass474.04
IUPAC Name[2-[benzyl-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]amino]-2-oxoethyl] carbamimidothioate
SMILES[H]/N=C(\N)SCC(=O)N(Cc1ccccc1)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C20H19BrN4O3S/c21-14-6-8-15(9-7-14)25-17(26)10-16(19(25)28)24(18(27)12-29-20(22)23)11-13-4-2-1-3-5-13/h1-9,16H,10-12H2,(H3,22,23)/t16-/m0/s1
InChIKeyJLLZEAWTZULIJK-INIZCTEOSA-N
XLogP2.74
TPSA107.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.37
LogP ≤ 52.74
H-Bond Donors ≤ 52
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'}

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Related Compounds

N-benzyl-N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide
CID 23972949
N-benzyl-N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 23972954
(3S)-3-[benzyl(methyl)amino]-1-(4-bromophenyl)pyrrolidine-2,5-dione
CID 1098209
N-benzyl-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-2-phenylacetamide
CID 23943061
N-benzyl-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)acetamide
CID 3710802
N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2,2,3,3-tetramethyl-N-(2-phenylethyl)cyclopropane-1-carboxamide
CID 23832478
N-benzyl-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]butanamide
CID 23859290
N-benzyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
CID 23915049
N-benzyl-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
CID 23832747
N-benzyl-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2-phenylacetamide
CID 23887067
N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 25048847
4-[3-[benzyl-(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-2,5-dioxopyrrolidin-1-yl]benzamide
CID 23803695

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]amino]-2-oxoethyl] carbamimidothioate?
The IUPAC name of [2-[benzyl-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]amino]-2-oxoethyl] carbamimidothioate (CID 125117620) is [2-[benzyl-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]amino]-2-oxoethyl] carbamimidothioate.
What is the SMILES notation for [2-[benzyl-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]amino]-2-oxoethyl] carbamimidothioate?
The canonical SMILES for [2-[benzyl-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]amino]-2-oxoethyl] carbamimidothioate is [H]/N=C(\N)SCC(=O)N(Cc1ccccc1)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O.
What is the InChIKey of [2-[benzyl-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]amino]-2-oxoethyl] carbamimidothioate?
The InChIKey is JLLZEAWTZULIJK-INIZCTEOSA-N. The full InChI is InChI=1S/C20H19BrN4O3S/c21-14-6-8-15(9-7-14)25-17(26)10-16(19(25)28)24(18(27)12-29-20(22)23)11-13-4-2-1-3-5-13/h1-9,16H,10-12H2,(H3,22,23)/t16-/m0/s1.
What are the key properties of [2-[benzyl-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]amino]-2-oxoethyl] carbamimidothioate?
[2-[benzyl-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]amino]-2-oxoethyl] carbamimidothioate has a molecular weight of 475.37 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]amino]-2-oxoethyl] carbamimidothioate is sourced from PubChem (CID 125117620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).