2,2-dimethyl-4-(4-methyl-2,6-dioxopiperidin-1-yl)butanethioamide

C12H20N2O2S — CID 79506060

IUPAC2,2-dimethyl-4-(4-methyl-2,6-dioxopiperidin-1-yl)butanethioamide
SMILESCC1CC(=O)N(CCC(C)(C)C(N)=S)C(=O)C1
InChIInChI=1S/C12H20N2O2S/c1-8-6-9(15)14(10(16)7-8)5-4-12(2,3)11(13)17/h8H,4-7H2,1-3H3,(H2,13,17)
InChIKeyXXYGTELYWKTGFX-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.47
Rot. Bonds4

About 2,2-dimethyl-4-(4-methyl-2,6-dioxopiperidin-1-yl)butanethioamide

2,2-dimethyl-4-(4-methyl-2,6-dioxopiperidin-1-yl)butanethioamide (PubChem CID 79506060) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 2,2-dimethyl-4-(4-methyl-2,6-dioxopiperidin-1-yl)butanethioamide.

Molecular Properties

Compound Name2,2-dimethyl-4-(4-methyl-2,6-dioxopiperidin-1-yl)butanethioamide
PubChem CID79506060
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name2,2-dimethyl-4-(4-methyl-2,6-dioxopiperidin-1-yl)butanethioamide
SMILESCC1CC(=O)N(CCC(C)(C)C(N)=S)C(=O)C1
InChIInChI=1S/C12H20N2O2S/c1-8-6-9(15)14(10(16)7-8)5-4-12(2,3)11(13)17/h8H,4-7H2,1-3H3,(H2,13,17)
InChIKeyXXYGTELYWKTGFX-UHFFFAOYSA-N
XLogP1.47
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(4-methyl-2,6-dioxopiperidin-1-yl)butanethioamide?
The IUPAC name of 2,2-dimethyl-4-(4-methyl-2,6-dioxopiperidin-1-yl)butanethioamide (CID 79506060) is 2,2-dimethyl-4-(4-methyl-2,6-dioxopiperidin-1-yl)butanethioamide.
What is the SMILES notation for 2,2-dimethyl-4-(4-methyl-2,6-dioxopiperidin-1-yl)butanethioamide?
The canonical SMILES for 2,2-dimethyl-4-(4-methyl-2,6-dioxopiperidin-1-yl)butanethioamide is CC1CC(=O)N(CCC(C)(C)C(N)=S)C(=O)C1.
What is the InChIKey of 2,2-dimethyl-4-(4-methyl-2,6-dioxopiperidin-1-yl)butanethioamide?
The InChIKey is XXYGTELYWKTGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-8-6-9(15)14(10(16)7-8)5-4-12(2,3)11(13)17/h8H,4-7H2,1-3H3,(H2,13,17).
What are the key properties of 2,2-dimethyl-4-(4-methyl-2,6-dioxopiperidin-1-yl)butanethioamide?
2,2-dimethyl-4-(4-methyl-2,6-dioxopiperidin-1-yl)butanethioamide has a molecular weight of 256.37 g/mol, XLogP of 1.47, 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-(4-methyl-2,6-dioxopiperidin-1-yl)butanethioamide is sourced from PubChem (CID 79506060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).