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

C18H14Br2N4O2S — CID 3089468

IUPAC[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-bromophenyl)methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1ccc(Br)cc1)SC1CC(=O)N(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C18H14Br2N4O2S/c19-12-3-1-11(2-4-12)10-22-23-18(21)27-15-9-16(25)24(17(15)26)14-7-5-13(20)6-8-14/h1-8,10,15H,9H2,(H2,21,23)
InChIKeyOKPQLBHKXGMGMD-UHFFFAOYSA-N
MW510.21 g/mol
LogP3.93
Rot. Bonds4

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

[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-bromophenyl)methylideneamino]carbamimidothioate (PubChem CID 3089468) has the molecular formula C18H14Br2N4O2S and a molecular weight of 510.21 g/mol. Its IUPAC name is [1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-bromophenyl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Name[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-bromophenyl)methylideneamino]carbamimidothioate
PubChem CID3089468
Molecular FormulaC18H14Br2N4O2S
Molecular Weight510.21 g/mol
Exact Mass507.92
IUPAC Name[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-bromophenyl)methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1ccc(Br)cc1)SC1CC(=O)N(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C18H14Br2N4O2S/c19-12-3-1-11(2-4-12)10-22-23-18(21)27-15-9-16(25)24(17(15)26)14-7-5-13(20)6-8-14/h1-8,10,15H,9H2,(H2,21,23)
InChIKeyOKPQLBHKXGMGMD-UHFFFAOYSA-N
XLogP3.93
TPSA88.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.21
LogP ≤ 53.93
H-Bond Donors ≤ 51
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(4-bromophenyl)methylideneamino]carbamimidothioate
CID 6752297
[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]carbamimidothioate
CID 172980665
[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-(1,3-benzodioxol-5-ylmethylideneamino)carbamimidothioate
CID 3798270
[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-(2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 135646914
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
[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N'-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]carbamimidothioate
CID 7122621
[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N'-[(Z)-furan-2-ylmethylideneamino]carbamimidothioate
CID 6753744
[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(4-chlorophenyl)ethylideneamino]carbamimidothioate
CID 27273154
[1-(3-nitrophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-(3-nitrophenyl)methylideneamino]carbamimidothioate
CID 126468766
[(3R)-1-(3-nitrophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(3-nitrophenyl)methylideneamino]carbamimidothioate
CID 98116707
[(3S)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]carbamimidothioate
CID 136734113

Frequently Asked Questions

What is the IUPAC name of [1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-bromophenyl)methylideneamino]carbamimidothioate?
The IUPAC name of [1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-bromophenyl)methylideneamino]carbamimidothioate (CID 3089468) is [1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-bromophenyl)methylideneamino]carbamimidothioate.
What is the SMILES notation for [1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-bromophenyl)methylideneamino]carbamimidothioate?
The canonical SMILES for [1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-bromophenyl)methylideneamino]carbamimidothioate is NC(=NN=Cc1ccc(Br)cc1)SC1CC(=O)N(c2ccc(Br)cc2)C1=O.
What is the InChIKey of [1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-bromophenyl)methylideneamino]carbamimidothioate?
The InChIKey is OKPQLBHKXGMGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Br2N4O2S/c19-12-3-1-11(2-4-12)10-22-23-18(21)27-15-9-16(25)24(17(15)26)14-7-5-13(20)6-8-14/h1-8,10,15H,9H2,(H2,21,23).
What are the key properties of [1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-bromophenyl)methylideneamino]carbamimidothioate?
[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-bromophenyl)methylideneamino]carbamimidothioate has a molecular weight of 510.21 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-bromophenyl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 3089468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).