2-cyano-2-(3-oxoisoindol-1-ylidene)-N-sulfanylacetamide

C11H7N3O2S — CID 57251333

IUPAC2-cyano-2-(3-oxoisoindol-1-ylidene)-N-sulfanylacetamide
SMILESN#CC(C(=O)NS)=C1NC(=O)c2ccccc21
InChIInChI=1S/C11H7N3O2S/c12-5-8(11(16)14-17)9-6-3-1-2-4-7(6)10(15)13-9/h1-4,17H,(H,13,15)(H,14,16)
InChIKeyYBWGJTOTNIOXMU-UHFFFAOYSA-N
MW245.26 g/mol
LogP0.63
Rot. Bonds1

About 2-cyano-2-(3-oxoisoindol-1-ylidene)-N-sulfanylacetamide

2-cyano-2-(3-oxoisoindol-1-ylidene)-N-sulfanylacetamide (PubChem CID 57251333) has the molecular formula C11H7N3O2S and a molecular weight of 245.26 g/mol. Its IUPAC name is 2-cyano-2-(3-oxoisoindol-1-ylidene)-N-sulfanylacetamide.

Molecular Properties

Compound Name2-cyano-2-(3-oxoisoindol-1-ylidene)-N-sulfanylacetamide
PubChem CID57251333
Molecular FormulaC11H7N3O2S
Molecular Weight245.26 g/mol
Exact Mass245.03
IUPAC Name2-cyano-2-(3-oxoisoindol-1-ylidene)-N-sulfanylacetamide
SMILESN#CC(C(=O)NS)=C1NC(=O)c2ccccc21
InChIInChI=1S/C11H7N3O2S/c12-5-8(11(16)14-17)9-6-3-1-2-4-7(6)10(15)13-9/h1-4,17H,(H,13,15)(H,14,16)
InChIKeyYBWGJTOTNIOXMU-UHFFFAOYSA-N
XLogP0.63
TPSA81.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-oxoisoindol-1-ylidene)propanenitrile
CID 72810057
2-(3-oxoisoindol-1-ylidene)-3-phenylpropanenitrile
CID 91526450
2-(benzimidazol-1-yl)-2-(3-oxoisoindol-1-ylidene)acetonitrile
CID 57201914
methyl 2-cyano-2-(2-oxo-1H-indol-3-ylidene)acetate
CID 3821093
lithium isoindole-1,3-dione
CID 18764300
hydron;isoindole-1,3-dione
CID 174301362
isoindole-1,3-dione;phosphane
CID 89428738
CID 158403573
CID 158403573
ethyl (2Z)-2-cyano-2-(5-methyl-3-oxoisoindol-1-ylidene)acetate
CID 10445120
2-[[2-cyano-2-(5H-phenanthridin-6-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate
CID 155655946
dipotassium;hydride;isoindole-1,3-dione
CID 173033461
CID 157233017
CID 157233017

Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-(3-oxoisoindol-1-ylidene)-N-sulfanylacetamide?
The IUPAC name of 2-cyano-2-(3-oxoisoindol-1-ylidene)-N-sulfanylacetamide (CID 57251333) is 2-cyano-2-(3-oxoisoindol-1-ylidene)-N-sulfanylacetamide.
What is the SMILES notation for 2-cyano-2-(3-oxoisoindol-1-ylidene)-N-sulfanylacetamide?
The canonical SMILES for 2-cyano-2-(3-oxoisoindol-1-ylidene)-N-sulfanylacetamide is N#CC(C(=O)NS)=C1NC(=O)c2ccccc21.
What is the InChIKey of 2-cyano-2-(3-oxoisoindol-1-ylidene)-N-sulfanylacetamide?
The InChIKey is YBWGJTOTNIOXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3O2S/c12-5-8(11(16)14-17)9-6-3-1-2-4-7(6)10(15)13-9/h1-4,17H,(H,13,15)(H,14,16).
What are the key properties of 2-cyano-2-(3-oxoisoindol-1-ylidene)-N-sulfanylacetamide?
2-cyano-2-(3-oxoisoindol-1-ylidene)-N-sulfanylacetamide has a molecular weight of 245.26 g/mol, XLogP of 0.63, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-(3-oxoisoindol-1-ylidene)-N-sulfanylacetamide is sourced from PubChem (CID 57251333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).