2-cyano-N-(2,4-dimethylphenyl)-3-oxo-3-pyrrolidin-1-ylpropanethioamide

C16H19N3OS — CID 2806434

IUPAC2-cyano-N-(2,4-dimethylphenyl)-3-oxo-3-pyrrolidin-1-ylpropanethioamide
SMILESCc1ccc(NC(=S)C(C#N)C(=O)N2CCCC2)c(C)c1
InChIInChI=1S/C16H19N3OS/c1-11-5-6-14(12(2)9-11)18-15(21)13(10-17)16(20)19-7-3-4-8-19/h5-6,9,13H,3-4,7-8H2,1-2H3,(H,18,21)
InChIKeyBGFSBVZAGBHONE-UHFFFAOYSA-N
MW301.42 g/mol
LogP2.80
Rot. Bonds3

About 2-cyano-N-(2,4-dimethylphenyl)-3-oxo-3-pyrrolidin-1-ylpropanethioamide

2-cyano-N-(2,4-dimethylphenyl)-3-oxo-3-pyrrolidin-1-ylpropanethioamide (PubChem CID 2806434) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is 2-cyano-N-(2,4-dimethylphenyl)-3-oxo-3-pyrrolidin-1-ylpropanethioamide.

Molecular Properties

Compound Name2-cyano-N-(2,4-dimethylphenyl)-3-oxo-3-pyrrolidin-1-ylpropanethioamide
PubChem CID2806434
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name2-cyano-N-(2,4-dimethylphenyl)-3-oxo-3-pyrrolidin-1-ylpropanethioamide
SMILESCc1ccc(NC(=S)C(C#N)C(=O)N2CCCC2)c(C)c1
InChIInChI=1S/C16H19N3OS/c1-11-5-6-14(12(2)9-11)18-15(21)13(10-17)16(20)19-7-3-4-8-19/h5-6,9,13H,3-4,7-8H2,1-2H3,(H,18,21)
InChIKeyBGFSBVZAGBHONE-UHFFFAOYSA-N
XLogP2.80
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(2,4-dimethylphenyl)-3-oxo-3-pyrrolidin-1-ylpropanethioamide?
The IUPAC name of 2-cyano-N-(2,4-dimethylphenyl)-3-oxo-3-pyrrolidin-1-ylpropanethioamide (CID 2806434) is 2-cyano-N-(2,4-dimethylphenyl)-3-oxo-3-pyrrolidin-1-ylpropanethioamide.
What is the SMILES notation for 2-cyano-N-(2,4-dimethylphenyl)-3-oxo-3-pyrrolidin-1-ylpropanethioamide?
The canonical SMILES for 2-cyano-N-(2,4-dimethylphenyl)-3-oxo-3-pyrrolidin-1-ylpropanethioamide is Cc1ccc(NC(=S)C(C#N)C(=O)N2CCCC2)c(C)c1.
What is the InChIKey of 2-cyano-N-(2,4-dimethylphenyl)-3-oxo-3-pyrrolidin-1-ylpropanethioamide?
The InChIKey is BGFSBVZAGBHONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-11-5-6-14(12(2)9-11)18-15(21)13(10-17)16(20)19-7-3-4-8-19/h5-6,9,13H,3-4,7-8H2,1-2H3,(H,18,21).
What are the key properties of 2-cyano-N-(2,4-dimethylphenyl)-3-oxo-3-pyrrolidin-1-ylpropanethioamide?
2-cyano-N-(2,4-dimethylphenyl)-3-oxo-3-pyrrolidin-1-ylpropanethioamide has a molecular weight of 301.42 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(2,4-dimethylphenyl)-3-oxo-3-pyrrolidin-1-ylpropanethioamide is sourced from PubChem (CID 2806434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).