2-[4-(2,4-dimethylphenyl)-2,6-dioxopiperazin-1-yl]ethanethioamide

C14H17N3O2S — CID 82346930

IUPAC2-[4-(2,4-dimethylphenyl)-2,6-dioxopiperazin-1-yl]ethanethioamide
SMILESCc1ccc(N2CC(=O)N(CC(N)=S)C(=O)C2)c(C)c1
InChIInChI=1S/C14H17N3O2S/c1-9-3-4-11(10(2)5-9)16-7-13(18)17(6-12(15)20)14(19)8-16/h3-5H,6-8H2,1-2H3,(H2,15,20)
InChIKeyXMIWVZLOJWFWRW-UHFFFAOYSA-N
MW291.38 g/mol
LogP0.76
Rot. Bonds3

About 2-[4-(2,4-dimethylphenyl)-2,6-dioxopiperazin-1-yl]ethanethioamide

2-[4-(2,4-dimethylphenyl)-2,6-dioxopiperazin-1-yl]ethanethioamide (PubChem CID 82346930) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 2-[4-(2,4-dimethylphenyl)-2,6-dioxopiperazin-1-yl]ethanethioamide.

Molecular Properties

Compound Name2-[4-(2,4-dimethylphenyl)-2,6-dioxopiperazin-1-yl]ethanethioamide
PubChem CID82346930
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name2-[4-(2,4-dimethylphenyl)-2,6-dioxopiperazin-1-yl]ethanethioamide
SMILESCc1ccc(N2CC(=O)N(CC(N)=S)C(=O)C2)c(C)c1
InChIInChI=1S/C14H17N3O2S/c1-9-3-4-11(10(2)5-9)16-7-13(18)17(6-12(15)20)14(19)8-16/h3-5H,6-8H2,1-2H3,(H2,15,20)
InChIKeyXMIWVZLOJWFWRW-UHFFFAOYSA-N
XLogP0.76
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[4-(2,4-dimethylphenyl)-2,6-dioxopiperazin-1-yl]ethanethioamide?
The IUPAC name of 2-[4-(2,4-dimethylphenyl)-2,6-dioxopiperazin-1-yl]ethanethioamide (CID 82346930) is 2-[4-(2,4-dimethylphenyl)-2,6-dioxopiperazin-1-yl]ethanethioamide.
What is the SMILES notation for 2-[4-(2,4-dimethylphenyl)-2,6-dioxopiperazin-1-yl]ethanethioamide?
The canonical SMILES for 2-[4-(2,4-dimethylphenyl)-2,6-dioxopiperazin-1-yl]ethanethioamide is Cc1ccc(N2CC(=O)N(CC(N)=S)C(=O)C2)c(C)c1.
What is the InChIKey of 2-[4-(2,4-dimethylphenyl)-2,6-dioxopiperazin-1-yl]ethanethioamide?
The InChIKey is XMIWVZLOJWFWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-9-3-4-11(10(2)5-9)16-7-13(18)17(6-12(15)20)14(19)8-16/h3-5H,6-8H2,1-2H3,(H2,15,20).
What are the key properties of 2-[4-(2,4-dimethylphenyl)-2,6-dioxopiperazin-1-yl]ethanethioamide?
2-[4-(2,4-dimethylphenyl)-2,6-dioxopiperazin-1-yl]ethanethioamide has a molecular weight of 291.38 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-dimethylphenyl)-2,6-dioxopiperazin-1-yl]ethanethioamide is sourced from PubChem (CID 82346930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).