3-(3-cyano-2-oxo-6-thiophen-2-yl-1-pyridinyl)-2-methylpropanethioamide

C14H13N3OS2 — CID 82147595

IUPAC3-(3-cyano-2-oxo-6-thiophen-2-yl-1-pyridinyl)-2-methylpropanethioamide
SMILESCC(Cn1c(-c2cccs2)ccc(C#N)c1=O)C(N)=S
InChIInChI=1S/C14H13N3OS2/c1-9(13(16)19)8-17-11(12-3-2-6-20-12)5-4-10(7-15)14(17)18/h2-6,9H,8H2,1H3,(H2,16,19)
InChIKeyWHVXPODFOQKEIP-UHFFFAOYSA-N
MW303.41 g/mol
LogP2.37
Rot. Bonds4

About 3-(3-cyano-2-oxo-6-thiophen-2-yl-1-pyridinyl)-2-methylpropanethioamide

3-(3-cyano-2-oxo-6-thiophen-2-yl-1-pyridinyl)-2-methylpropanethioamide (PubChem CID 82147595) has the molecular formula C14H13N3OS2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 3-(3-cyano-2-oxo-6-thiophen-2-yl-1-pyridinyl)-2-methylpropanethioamide.

Molecular Properties

Compound Name3-(3-cyano-2-oxo-6-thiophen-2-yl-1-pyridinyl)-2-methylpropanethioamide
PubChem CID82147595
Molecular FormulaC14H13N3OS2
Molecular Weight303.41 g/mol
Exact Mass303.05
IUPAC Name3-(3-cyano-2-oxo-6-thiophen-2-yl-1-pyridinyl)-2-methylpropanethioamide
SMILESCC(Cn1c(-c2cccs2)ccc(C#N)c1=O)C(N)=S
InChIInChI=1S/C14H13N3OS2/c1-9(13(16)19)8-17-11(12-3-2-6-20-12)5-4-10(7-15)14(17)18/h2-6,9H,8H2,1H3,(H2,16,19)
InChIKeyWHVXPODFOQKEIP-UHFFFAOYSA-N
XLogP2.37
TPSA71.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(3-cyano-2-oxo-6-thiophen-2-yl-1-pyridinyl)-2-methylpropanethioamide with MolForge

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Related Compounds

1-(2-methylpropyl)-2-oxo-6-thiophen-2-ylpyridine-3-carbonitrile
CID 82516710
2-(3-cyano-2-oxo-6-thiophen-2-yl-1-pyridinyl)butanoic acid
CID 82146644
1-[(3-cyanophenyl)methyl]-2-oxo-6-thiophen-2-ylpyridine-3-carbonitrile
CID 94751210
6-(4-methylphenyl)-1-(2-methylpropyl)-2-oxopyridine-3-carbonitrile
CID 82099063
1-(2-amino-2-oxoethyl)-2-oxo-6-thiophen-2-ylpyridine-3-carboxylic acid
CID 82099867
2-[3-cyano-2-oxo-6-(4-propan-2-ylphenyl)-1-pyridinyl]acetamide
CID 82099124
6-(4-chlorophenyl)-1-(2-methylpropyl)-2-oxopyridine-3-carbonitrile
CID 82099160
2-(1-butyl-2-oxo-6-thiophen-2-yl-3-pyridinyl)acetonitrile
CID 82516724
3-acetyl-1-propyl-6-thiophen-2-ylpyridin-2-one
CID 82516774
1-(2-amino-2-methylpropyl)-6-methyl-2-oxopyridine-3-carbonitrile
CID 82146932
2,5-dithiophen-2-ylbenzene-1,4-dicarbonitrile
CID 3632903
ethyl (2R)-2-[(3-cyano-6-thiophen-2-yl-2-pyridinyl)sulfanyl]propanoate
CID 690947

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyano-2-oxo-6-thiophen-2-yl-1-pyridinyl)-2-methylpropanethioamide?
The IUPAC name of 3-(3-cyano-2-oxo-6-thiophen-2-yl-1-pyridinyl)-2-methylpropanethioamide (CID 82147595) is 3-(3-cyano-2-oxo-6-thiophen-2-yl-1-pyridinyl)-2-methylpropanethioamide.
What is the SMILES notation for 3-(3-cyano-2-oxo-6-thiophen-2-yl-1-pyridinyl)-2-methylpropanethioamide?
The canonical SMILES for 3-(3-cyano-2-oxo-6-thiophen-2-yl-1-pyridinyl)-2-methylpropanethioamide is CC(Cn1c(-c2cccs2)ccc(C#N)c1=O)C(N)=S.
What is the InChIKey of 3-(3-cyano-2-oxo-6-thiophen-2-yl-1-pyridinyl)-2-methylpropanethioamide?
The InChIKey is WHVXPODFOQKEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3OS2/c1-9(13(16)19)8-17-11(12-3-2-6-20-12)5-4-10(7-15)14(17)18/h2-6,9H,8H2,1H3,(H2,16,19).
What are the key properties of 3-(3-cyano-2-oxo-6-thiophen-2-yl-1-pyridinyl)-2-methylpropanethioamide?
3-(3-cyano-2-oxo-6-thiophen-2-yl-1-pyridinyl)-2-methylpropanethioamide has a molecular weight of 303.41 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyano-2-oxo-6-thiophen-2-yl-1-pyridinyl)-2-methylpropanethioamide is sourced from PubChem (CID 82147595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).