(2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-aminocarbamimidothioate

C11H12N4O2S — CID 77059887

IUPAC(2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-aminocarbamimidothioate
SMILESNN=C(N)SC1CC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C11H12N4O2S/c12-11(14-13)18-8-6-9(16)15(10(8)17)7-4-2-1-3-5-7/h1-5,8H,6,13H2,(H2,12,14)
InChIKeyNWSXLNLXCKJMMI-UHFFFAOYSA-N
MW264.31 g/mol
LogP0.24
Rot. Bonds2

About (2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-aminocarbamimidothioate

(2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-aminocarbamimidothioate (PubChem CID 77059887) has the molecular formula C11H12N4O2S and a molecular weight of 264.31 g/mol. Its IUPAC name is (2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-aminocarbamimidothioate.

Molecular Properties

Compound Name(2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-aminocarbamimidothioate
PubChem CID77059887
Molecular FormulaC11H12N4O2S
Molecular Weight264.31 g/mol
Exact Mass264.07
IUPAC Name(2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-aminocarbamimidothioate
SMILESNN=C(N)SC1CC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C11H12N4O2S/c12-11(14-13)18-8-6-9(16)15(10(8)17)7-4-2-1-3-5-7/h1-5,8H,6,13H2,(H2,12,14)
InChIKeyNWSXLNLXCKJMMI-UHFFFAOYSA-N
XLogP0.24
TPSA101.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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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Related Compounds

[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-phenylcarbamimidothioate
CID 2833591
[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N'-[(E)-1-(4-hydroxyphenyl)ethylideneamino]carbamimidothioate
CID 135677781
[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N'-[(E)-1-(4-hydroxyphenyl)ethylideneamino]carbamimidothioate
CID 135852788
[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N-(diaminomethylidene)carbamimidothioate
CID 6338777
(2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-[(E)-1-(4-chlorophenyl)ethylideneamino]carbamimidothioate
CID 132771693
[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N'-[(Z)-furan-2-ylmethylideneamino]carbamimidothioate
CID 6753744
[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N'-[(Z)-1-thiophen-2-ylethylideneamino]carbamimidothioate
CID 7455921
(2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-[(E)-1-(4-methoxyphenyl)ethylideneamino]carbamimidothioate
CID 11836550
[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N'-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]carbamimidothioate
CID 7122621
3-[2,5-dioxo-3-[N'-[(E)-1-phenylethylideneamino]carbamimidoyl]sulfanylpyrrolidin-1-yl]benzoic acid
CID 172981041
[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-1-phenylethylideneamino]carbamimidothioate
CID 11836544
2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetic acid
CID 711215

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-aminocarbamimidothioate?
The IUPAC name of (2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-aminocarbamimidothioate (CID 77059887) is (2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-aminocarbamimidothioate.
What is the SMILES notation for (2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-aminocarbamimidothioate?
The canonical SMILES for (2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-aminocarbamimidothioate is NN=C(N)SC1CC(=O)N(c2ccccc2)C1=O.
What is the InChIKey of (2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-aminocarbamimidothioate?
The InChIKey is NWSXLNLXCKJMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2S/c12-11(14-13)18-8-6-9(16)15(10(8)17)7-4-2-1-3-5-7/h1-5,8H,6,13H2,(H2,12,14).
What are the key properties of (2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-aminocarbamimidothioate?
(2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-aminocarbamimidothioate has a molecular weight of 264.31 g/mol, XLogP of 0.24, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-aminocarbamimidothioate is sourced from PubChem (CID 77059887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).