2,2-dimethyl-4-(2-oxo-1-pyridinyl)butanethioamide

C11H16N2OS — CID 65249108

IUPAC2,2-dimethyl-4-(2-oxo-1-pyridinyl)butanethioamide
SMILESCC(C)(CCn1ccccc1=O)C(N)=S
InChIInChI=1S/C11H16N2OS/c1-11(2,10(12)15)6-8-13-7-4-3-5-9(13)14/h3-5,7H,6,8H2,1-2H3,(H2,12,15)
InChIKeyLTFQWHVNEPLHMI-UHFFFAOYSA-N
MW224.33 g/mol
LogP1.55
Rot. Bonds4

About 2,2-dimethyl-4-(2-oxo-1-pyridinyl)butanethioamide

2,2-dimethyl-4-(2-oxo-1-pyridinyl)butanethioamide (PubChem CID 65249108) has the molecular formula C11H16N2OS and a molecular weight of 224.33 g/mol. Its IUPAC name is 2,2-dimethyl-4-(2-oxo-1-pyridinyl)butanethioamide.

Molecular Properties

Compound Name2,2-dimethyl-4-(2-oxo-1-pyridinyl)butanethioamide
PubChem CID65249108
Molecular FormulaC11H16N2OS
Molecular Weight224.33 g/mol
Exact Mass224.10
IUPAC Name2,2-dimethyl-4-(2-oxo-1-pyridinyl)butanethioamide
SMILESCC(C)(CCn1ccccc1=O)C(N)=S
InChIInChI=1S/C11H16N2OS/c1-11(2,10(12)15)6-8-13-7-4-3-5-9(13)14/h3-5,7H,6,8H2,1-2H3,(H2,12,15)
InChIKeyLTFQWHVNEPLHMI-UHFFFAOYSA-N
XLogP1.55
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 51.55
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 2,2-dimethyl-4-(2-oxo-1-pyridinyl)butanethioamide?
The IUPAC name of 2,2-dimethyl-4-(2-oxo-1-pyridinyl)butanethioamide (CID 65249108) is 2,2-dimethyl-4-(2-oxo-1-pyridinyl)butanethioamide.
What is the SMILES notation for 2,2-dimethyl-4-(2-oxo-1-pyridinyl)butanethioamide?
The canonical SMILES for 2,2-dimethyl-4-(2-oxo-1-pyridinyl)butanethioamide is CC(C)(CCn1ccccc1=O)C(N)=S.
What is the InChIKey of 2,2-dimethyl-4-(2-oxo-1-pyridinyl)butanethioamide?
The InChIKey is LTFQWHVNEPLHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2OS/c1-11(2,10(12)15)6-8-13-7-4-3-5-9(13)14/h3-5,7H,6,8H2,1-2H3,(H2,12,15).
What are the key properties of 2,2-dimethyl-4-(2-oxo-1-pyridinyl)butanethioamide?
2,2-dimethyl-4-(2-oxo-1-pyridinyl)butanethioamide has a molecular weight of 224.33 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(2-oxo-1-pyridinyl)butanethioamide is sourced from PubChem (CID 65249108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).