[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]carbamimidothioate

C19H15BrN4O4S — CID 172980665

IUPAC[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]carbamimidothioate
SMILESNC(=N/N=C/c1ccc2c(c1)OCO2)SC1CC(=O)N(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C19H15BrN4O4S/c20-12-2-4-13(5-3-12)24-17(25)8-16(18(24)26)29-19(21)23-22-9-11-1-6-14-15(7-11)28-10-27-14/h1-7,9,16H,8,10H2,(H2,21,23)/b22-9+
InChIKeyMDLZBCVNQODELE-LSFURLLWSA-N
MW475.32 g/mol
LogP2.89
Rot. Bonds4

About [1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]carbamimidothioate

[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]carbamimidothioate (PubChem CID 172980665) has the molecular formula C19H15BrN4O4S and a molecular weight of 475.32 g/mol. Its IUPAC name is [1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]carbamimidothioate.

Molecular Properties

Compound Name[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]carbamimidothioate
PubChem CID172980665
Molecular FormulaC19H15BrN4O4S
Molecular Weight475.32 g/mol
Exact Mass474.00
IUPAC Name[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]carbamimidothioate
SMILESNC(=N/N=C/c1ccc2c(c1)OCO2)SC1CC(=O)N(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C19H15BrN4O4S/c20-12-2-4-13(5-3-12)24-17(25)8-16(18(24)26)29-19(21)23-22-9-11-1-6-14-15(7-11)28-10-27-14/h1-7,9,16H,8,10H2,(H2,21,23)/b22-9+
InChIKeyMDLZBCVNQODELE-LSFURLLWSA-N
XLogP2.89
TPSA106.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.32
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(2-Fluorophenyl)-2,5-dioxo-3-pyrrolidinyl 2-[3-(1,3-benzodioxol-5-yl)-1-methylpropylidene]hydrazinecarbimidothioate
CID 9567203
2-[2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 135496476
(2Z)-2-[(Z)-1,3-benzodioxol-4-ylmethylidenehydrazinylidene]-3-(4-bromophenyl)-1,3-thiazolidin-4-one
CID 164628784
2,5-Dioxo-1-phenyl-3-pyrrolidinyl 2-[3-(1,3-benzodioxol-5-yl)-1-methylpropylidene]hydrazinecarbimidothioate
CID 9566898
2-(1,3-Benzodioxol-5-yl)-3-(4-bromophenyl)-1,3-thiazolidin-4-one
CID 6618981
[1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidothioate
CID 2867390
2-{(2E)-2-[(2E)-(3,4-dimethoxybenzylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl}-N-phenylacetamide
CID 135470656
[(3S)-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidothioate
CID 6344154
[(3R)-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidothioate
CID 6555543
[1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidothioate
CID 172972756
[1-(3-nitrophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]carbamimidothioate
CID 9589642
N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-(4-bromophenyl)butanediamide
CID 9688018

Frequently Asked Questions

What is the IUPAC name of [1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]carbamimidothioate?
The IUPAC name of [1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]carbamimidothioate (CID 172980665) is [1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]carbamimidothioate.
What is the SMILES notation for [1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]carbamimidothioate?
The canonical SMILES for [1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]carbamimidothioate is NC(=N/N=C/c1ccc2c(c1)OCO2)SC1CC(=O)N(c2ccc(Br)cc2)C1=O.
What is the InChIKey of [1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]carbamimidothioate?
The InChIKey is MDLZBCVNQODELE-LSFURLLWSA-N. The full InChI is InChI=1S/C19H15BrN4O4S/c20-12-2-4-13(5-3-12)24-17(25)8-16(18(24)26)29-19(21)23-22-9-11-1-6-14-15(7-11)28-10-27-14/h1-7,9,16H,8,10H2,(H2,21,23)/b22-9+.
What are the key properties of [1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]carbamimidothioate?
[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]carbamimidothioate has a molecular weight of 475.32 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]carbamimidothioate is sourced from PubChem (CID 172980665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).