4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methylamino]benzonitrile

C11H9N3O2S — CID 3141057

IUPAC4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methylamino]benzonitrile
SMILESN#Cc1ccc(NCN2C(=O)CSC2=O)cc1
InChIInChI=1S/C11H9N3O2S/c12-5-8-1-3-9(4-2-8)13-7-14-10(15)6-17-11(14)16/h1-4,13H,6-7H2
InChIKeyBUFXLGIAWQPRFN-UHFFFAOYSA-N
MW247.28 g/mol
LogP1.62
Rot. Bonds3

About 4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methylamino]benzonitrile

4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methylamino]benzonitrile (PubChem CID 3141057) has the molecular formula C11H9N3O2S and a molecular weight of 247.28 g/mol. Its IUPAC name is 4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methylamino]benzonitrile
PubChem CID3141057
Molecular FormulaC11H9N3O2S
Molecular Weight247.28 g/mol
Exact Mass247.04
IUPAC Name4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methylamino]benzonitrile
SMILESN#Cc1ccc(NCN2C(=O)CSC2=O)cc1
InChIInChI=1S/C11H9N3O2S/c12-5-8-1-3-9(4-2-8)13-7-14-10(15)6-17-11(14)16/h1-4,13H,6-7H2
InChIKeyBUFXLGIAWQPRFN-UHFFFAOYSA-N
XLogP1.62
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methylamino]benzonitrile?
The IUPAC name of 4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methylamino]benzonitrile (CID 3141057) is 4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methylamino]benzonitrile.
What is the SMILES notation for 4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methylamino]benzonitrile?
The canonical SMILES for 4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methylamino]benzonitrile is N#Cc1ccc(NCN2C(=O)CSC2=O)cc1.
What is the InChIKey of 4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methylamino]benzonitrile?
The InChIKey is BUFXLGIAWQPRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O2S/c12-5-8-1-3-9(4-2-8)13-7-14-10(15)6-17-11(14)16/h1-4,13H,6-7H2.
What are the key properties of 4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methylamino]benzonitrile?
4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methylamino]benzonitrile has a molecular weight of 247.28 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methylamino]benzonitrile is sourced from PubChem (CID 3141057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).