3-[[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethylamino]methyl]benzonitrile

C13H17N3O2S — CID 119123213

IUPAC3-[[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethylamino]methyl]benzonitrile
SMILESN#Cc1cccc(CNCCN2CCCS2(=O)=O)c1
InChIInChI=1S/C13H17N3O2S/c14-10-12-3-1-4-13(9-12)11-15-5-7-16-6-2-8-19(16,17)18/h1,3-4,9,15H,2,5-8,11H2
InChIKeySZUJFNTWVQSABD-UHFFFAOYSA-N
MW279.36 g/mol
LogP0.68
Rot. Bonds5

About 3-[[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethylamino]methyl]benzonitrile

3-[[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethylamino]methyl]benzonitrile (PubChem CID 119123213) has the molecular formula C13H17N3O2S and a molecular weight of 279.36 g/mol. Its IUPAC name is 3-[[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethylamino]methyl]benzonitrile
PubChem CID119123213
Molecular FormulaC13H17N3O2S
Molecular Weight279.36 g/mol
Exact Mass279.10
IUPAC Name3-[[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethylamino]methyl]benzonitrile
SMILESN#Cc1cccc(CNCCN2CCCS2(=O)=O)c1
InChIInChI=1S/C13H17N3O2S/c14-10-12-3-1-4-13(9-12)11-15-5-7-16-6-2-8-19(16,17)18/h1,3-4,9,15H,2,5-8,11H2
InChIKeySZUJFNTWVQSABD-UHFFFAOYSA-N
XLogP0.68
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethylamino]methyl]benzonitrile?
The IUPAC name of 3-[[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethylamino]methyl]benzonitrile (CID 119123213) is 3-[[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethylamino]methyl]benzonitrile.
What is the SMILES notation for 3-[[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethylamino]methyl]benzonitrile?
The canonical SMILES for 3-[[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethylamino]methyl]benzonitrile is N#Cc1cccc(CNCCN2CCCS2(=O)=O)c1.
What is the InChIKey of 3-[[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethylamino]methyl]benzonitrile?
The InChIKey is SZUJFNTWVQSABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c14-10-12-3-1-4-13(9-12)11-15-5-7-16-6-2-8-19(16,17)18/h1,3-4,9,15H,2,5-8,11H2.
What are the key properties of 3-[[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethylamino]methyl]benzonitrile?
3-[[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethylamino]methyl]benzonitrile has a molecular weight of 279.36 g/mol, XLogP of 0.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethylamino]methyl]benzonitrile is sourced from PubChem (CID 119123213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).