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

C19H15BrN4O4S — CID 3798270

IUPAC[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-(1,3-benzodioxol-5-ylmethylideneamino)carbamimidothioate
SMILESNC(=NN=Cc1ccc2c(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)
InChIKeyMDLZBCVNQODELE-UHFFFAOYSA-N
MW475.32 g/mol
LogP2.89
Rot. Bonds4

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

[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-(1,3-benzodioxol-5-ylmethylideneamino)carbamimidothioate (PubChem CID 3798270) 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'-(1,3-benzodioxol-5-ylmethylideneamino)carbamimidothioate.

Molecular Properties

Compound Name[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-(1,3-benzodioxol-5-ylmethylideneamino)carbamimidothioate
PubChem CID3798270
Molecular FormulaC19H15BrN4O4S
Molecular Weight475.32 g/mol
Exact Mass474.00
IUPAC Name[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-(1,3-benzodioxol-5-ylmethylideneamino)carbamimidothioate
SMILESNC(=NN=Cc1ccc2c(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)
InChIKeyMDLZBCVNQODELE-UHFFFAOYSA-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-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]carbamimidothioate
CID 172980665
[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N'-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]carbamimidothioate
CID 7122621
[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-bromophenyl)methylideneamino]carbamimidothioate
CID 3089468
[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-(2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 135646914
[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(4-bromophenyl)methylideneamino]carbamimidothioate
CID 6752297
4-[(3S)-3-[N'-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 6851143
[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[[4-(dimethylamino)phenyl]methylideneamino]carbamimidothioate
CID 2836376
[(3R)-1-(3-nitrophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(3-nitrophenyl)methylideneamino]carbamimidothioate
CID 98116707
[1-(3-nitrophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-(3-nitrophenyl)methylideneamino]carbamimidothioate
CID 126468766
[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N-(1,3-benzodioxol-5-yl)-N'-ethylcarbamimidothioate
CID 6341722
[(3S)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]carbamimidothioate
CID 136734113
[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N'-[(Z)-furan-2-ylmethylideneamino]carbamimidothioate
CID 6753744

Frequently Asked Questions

What is the IUPAC name of [1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-(1,3-benzodioxol-5-ylmethylideneamino)carbamimidothioate?
The IUPAC name of [1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-(1,3-benzodioxol-5-ylmethylideneamino)carbamimidothioate (CID 3798270) is [1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-(1,3-benzodioxol-5-ylmethylideneamino)carbamimidothioate.
What is the SMILES notation for [1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-(1,3-benzodioxol-5-ylmethylideneamino)carbamimidothioate?
The canonical SMILES for [1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-(1,3-benzodioxol-5-ylmethylideneamino)carbamimidothioate is NC(=NN=Cc1ccc2c(c1)OCO2)SC1CC(=O)N(c2ccc(Br)cc2)C1=O.
What is the InChIKey of [1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-(1,3-benzodioxol-5-ylmethylideneamino)carbamimidothioate?
The InChIKey is MDLZBCVNQODELE-UHFFFAOYSA-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).
What are the key properties of [1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-(1,3-benzodioxol-5-ylmethylideneamino)carbamimidothioate?
[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-(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'-(1,3-benzodioxol-5-ylmethylideneamino)carbamimidothioate is sourced from PubChem (CID 3798270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).