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

C18H15BrN4O3S — CID 135646914

IUPAC[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-(2-hydroxyphenyl)methylideneamino]carbamimidothioate
SMILESN/C(=N\N=C\c1ccccc1O)SC1CC(=O)N(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C18H15BrN4O3S/c19-12-5-7-13(8-6-12)23-16(25)9-15(17(23)26)27-18(20)22-21-10-11-3-1-2-4-14(11)24/h1-8,10,15,24H,9H2,(H2,20,22)/b21-10+
InChIKeyFMQJGTYUYIEKGC-UFFVCSGVSA-N
MW447.31 g/mol
LogP2.87
Rot. Bonds4

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

[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-(2-hydroxyphenyl)methylideneamino]carbamimidothioate (PubChem CID 135646914) has the molecular formula C18H15BrN4O3S and a molecular weight of 447.31 g/mol. Its IUPAC name is [1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-(2-hydroxyphenyl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Name[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-(2-hydroxyphenyl)methylideneamino]carbamimidothioate
PubChem CID135646914
Molecular FormulaC18H15BrN4O3S
Molecular Weight447.31 g/mol
Exact Mass446.00
IUPAC Name[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-(2-hydroxyphenyl)methylideneamino]carbamimidothioate
SMILESN/C(=N\N=C\c1ccccc1O)SC1CC(=O)N(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C18H15BrN4O3S/c19-12-5-7-13(8-6-12)23-16(25)9-15(17(23)26)27-18(20)22-21-10-11-3-1-2-4-14(11)24/h1-8,10,15,24H,9H2,(H2,20,22)/b21-10+
InChIKeyFMQJGTYUYIEKGC-UFFVCSGVSA-N
XLogP2.87
TPSA108.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.31
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of [1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-(2-hydroxyphenyl)methylideneamino]carbamimidothioate?
The IUPAC name of [1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-(2-hydroxyphenyl)methylideneamino]carbamimidothioate (CID 135646914) is [1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-(2-hydroxyphenyl)methylideneamino]carbamimidothioate.
What is the SMILES notation for [1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-(2-hydroxyphenyl)methylideneamino]carbamimidothioate?
The canonical SMILES for [1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-(2-hydroxyphenyl)methylideneamino]carbamimidothioate is N/C(=N\N=C\c1ccccc1O)SC1CC(=O)N(c2ccc(Br)cc2)C1=O.
What is the InChIKey of [1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-(2-hydroxyphenyl)methylideneamino]carbamimidothioate?
The InChIKey is FMQJGTYUYIEKGC-UFFVCSGVSA-N. The full InChI is InChI=1S/C18H15BrN4O3S/c19-12-5-7-13(8-6-12)23-16(25)9-15(17(23)26)27-18(20)22-21-10-11-3-1-2-4-14(11)24/h1-8,10,15,24H,9H2,(H2,20,22)/b21-10+.
What are the key properties of [1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-(2-hydroxyphenyl)methylideneamino]carbamimidothioate?
[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-(2-hydroxyphenyl)methylideneamino]carbamimidothioate has a molecular weight of 447.31 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-(2-hydroxyphenyl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 135646914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).