2-[2-(3,5-dioxopiperazine-1-carbonyl)phenyl]sulfanylacetonitrile

C13H11N3O3S — CID 66085548

IUPAC2-[2-(3,5-dioxopiperazine-1-carbonyl)phenyl]sulfanylacetonitrile
SMILESN#CCSc1ccccc1C(=O)N1CC(=O)NC(=O)C1
InChIInChI=1S/C13H11N3O3S/c14-5-6-20-10-4-2-1-3-9(10)13(19)16-7-11(17)15-12(18)8-16/h1-4H,6-8H2,(H,15,17,18)
InChIKeyLFLDYJWBKDOBCH-UHFFFAOYSA-N
MW289.32 g/mol
LogP0.40
Rot. Bonds3

About 2-[2-(3,5-dioxopiperazine-1-carbonyl)phenyl]sulfanylacetonitrile

2-[2-(3,5-dioxopiperazine-1-carbonyl)phenyl]sulfanylacetonitrile (PubChem CID 66085548) has the molecular formula C13H11N3O3S and a molecular weight of 289.32 g/mol. Its IUPAC name is 2-[2-(3,5-dioxopiperazine-1-carbonyl)phenyl]sulfanylacetonitrile.

Molecular Properties

Compound Name2-[2-(3,5-dioxopiperazine-1-carbonyl)phenyl]sulfanylacetonitrile
PubChem CID66085548
Molecular FormulaC13H11N3O3S
Molecular Weight289.32 g/mol
Exact Mass289.05
IUPAC Name2-[2-(3,5-dioxopiperazine-1-carbonyl)phenyl]sulfanylacetonitrile
SMILESN#CCSc1ccccc1C(=O)N1CC(=O)NC(=O)C1
InChIInChI=1S/C13H11N3O3S/c14-5-6-20-10-4-2-1-3-9(10)13(19)16-7-11(17)15-12(18)8-16/h1-4H,6-8H2,(H,15,17,18)
InChIKeyLFLDYJWBKDOBCH-UHFFFAOYSA-N
XLogP0.40
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)phenyl]sulfanylacetonitrile
CID 63606033
(2R)-1-[2-(cyanomethylsulfanyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 78922073
2-[2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]sulfanylacetonitrile
CID 66260578
2-(cyanomethylsulfanyl)-N,N-dimethylbenzamide
CID 60692429
(2R,4R)-1-[2-(cyanomethylsulfanyl)benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000639
2-[2-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]sulfanylacetonitrile
CID 102785505
4-(2-ethylsulfonylbenzoyl)piperazine-2,6-dione
CID 66084710
2-(cyanomethylsulfanyl)-N,N-diethylbenzamide
CID 60629698
2-(cyanomethylsulfanyl)-N-(1,3-dihydroxypropan-2-yl)benzamide
CID 65312807
N-[(2R)-butan-2-yl]-2-(cyanomethylsulfanyl)benzamide
CID 94336055
N-butan-2-yl-2-(cyanomethylsulfanyl)benzamide
CID 47004681
4-(2-bromo-3-methylbenzoyl)piperazine-2,6-dione
CID 107982552

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dioxopiperazine-1-carbonyl)phenyl]sulfanylacetonitrile?
The IUPAC name of 2-[2-(3,5-dioxopiperazine-1-carbonyl)phenyl]sulfanylacetonitrile (CID 66085548) is 2-[2-(3,5-dioxopiperazine-1-carbonyl)phenyl]sulfanylacetonitrile.
What is the SMILES notation for 2-[2-(3,5-dioxopiperazine-1-carbonyl)phenyl]sulfanylacetonitrile?
The canonical SMILES for 2-[2-(3,5-dioxopiperazine-1-carbonyl)phenyl]sulfanylacetonitrile is N#CCSc1ccccc1C(=O)N1CC(=O)NC(=O)C1.
What is the InChIKey of 2-[2-(3,5-dioxopiperazine-1-carbonyl)phenyl]sulfanylacetonitrile?
The InChIKey is LFLDYJWBKDOBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3S/c14-5-6-20-10-4-2-1-3-9(10)13(19)16-7-11(17)15-12(18)8-16/h1-4H,6-8H2,(H,15,17,18).
What are the key properties of 2-[2-(3,5-dioxopiperazine-1-carbonyl)phenyl]sulfanylacetonitrile?
2-[2-(3,5-dioxopiperazine-1-carbonyl)phenyl]sulfanylacetonitrile has a molecular weight of 289.32 g/mol, XLogP of 0.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dioxopiperazine-1-carbonyl)phenyl]sulfanylacetonitrile is sourced from PubChem (CID 66085548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).