4-(3,5-dioxopiperazin-1-yl)-2,2-dimethylbutanethioamide

C10H17N3O2S — CID 66084496

IUPAC4-(3,5-dioxopiperazin-1-yl)-2,2-dimethylbutanethioamide
SMILESCC(C)(CCN1CC(=O)NC(=O)C1)C(N)=S
InChIInChI=1S/C10H17N3O2S/c1-10(2,9(11)16)3-4-13-5-7(14)12-8(15)6-13/h3-6H2,1-2H3,(H2,11,16)(H,12,14,15)
InChIKeyDNMGHHITWLKPCL-UHFFFAOYSA-N
MW243.33 g/mol
LogP-0.35
Rot. Bonds4

About 4-(3,5-dioxopiperazin-1-yl)-2,2-dimethylbutanethioamide

4-(3,5-dioxopiperazin-1-yl)-2,2-dimethylbutanethioamide (PubChem CID 66084496) has the molecular formula C10H17N3O2S and a molecular weight of 243.33 g/mol. Its IUPAC name is 4-(3,5-dioxopiperazin-1-yl)-2,2-dimethylbutanethioamide.

Molecular Properties

Compound Name4-(3,5-dioxopiperazin-1-yl)-2,2-dimethylbutanethioamide
PubChem CID66084496
Molecular FormulaC10H17N3O2S
Molecular Weight243.33 g/mol
Exact Mass243.10
IUPAC Name4-(3,5-dioxopiperazin-1-yl)-2,2-dimethylbutanethioamide
SMILESCC(C)(CCN1CC(=O)NC(=O)C1)C(N)=S
InChIInChI=1S/C10H17N3O2S/c1-10(2,9(11)16)3-4-13-5-7(14)12-8(15)6-13/h3-6H2,1-2H3,(H2,11,16)(H,12,14,15)
InChIKeyDNMGHHITWLKPCL-UHFFFAOYSA-N
XLogP-0.35
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
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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Related Compounds

4-(2-Methylbutyl)piperazine-2,6-dione
CID 63788738
1-(3,3-Dimethylbutyl)piperazine-2,5-dione
CID 13308148
4-(4-Ethyl-2,3-dioxopiperazin-1-yl)butanethioamide
CID 24692038
2-[4-(2,2-Dimethylbutanoyl)piperazin-1-yl]ethanethioamide
CID 55200991
2-[4-(3,3-Dimethylbutanoyl)piperazin-1-yl]ethanethioamide
CID 55203487
2-Ethyl-2-(3-oxopiperazine-1-carbonyl)butanethioamide
CID 61844047
N-(2-amino-2-sulfanylideneethyl)-2-(4-tert-butylpiperidin-1-yl)-2-oxoacetamide
CID 62083827
4-(4-Methyl-2,3-dioxopiperazin-1-yl)butanethioamide
CID 62928934
N-(2-amino-2-sulfanylideneethyl)-2-(4,4-dimethylpiperidin-1-yl)-2-oxoacetamide
CID 62931960
N-(3-amino-3-sulfanylidenepropyl)-2-(4,4-dimethylpiperidin-1-yl)-N-methylacetamide
CID 62936905
N-(3-amino-3-sulfanylidenepropyl)-2-(4-ethyl-4-methylpiperidin-1-yl)-N-methylacetamide
CID 63160655
N-(3-amino-3-sulfanylidenepropyl)-2-(4,4-diethylpiperidin-1-yl)-N-methylacetamide
CID 63160887

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dioxopiperazin-1-yl)-2,2-dimethylbutanethioamide?
The IUPAC name of 4-(3,5-dioxopiperazin-1-yl)-2,2-dimethylbutanethioamide (CID 66084496) is 4-(3,5-dioxopiperazin-1-yl)-2,2-dimethylbutanethioamide.
What is the SMILES notation for 4-(3,5-dioxopiperazin-1-yl)-2,2-dimethylbutanethioamide?
The canonical SMILES for 4-(3,5-dioxopiperazin-1-yl)-2,2-dimethylbutanethioamide is CC(C)(CCN1CC(=O)NC(=O)C1)C(N)=S.
What is the InChIKey of 4-(3,5-dioxopiperazin-1-yl)-2,2-dimethylbutanethioamide?
The InChIKey is DNMGHHITWLKPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2S/c1-10(2,9(11)16)3-4-13-5-7(14)12-8(15)6-13/h3-6H2,1-2H3,(H2,11,16)(H,12,14,15).
What are the key properties of 4-(3,5-dioxopiperazin-1-yl)-2,2-dimethylbutanethioamide?
4-(3,5-dioxopiperazin-1-yl)-2,2-dimethylbutanethioamide has a molecular weight of 243.33 g/mol, XLogP of -0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dioxopiperazin-1-yl)-2,2-dimethylbutanethioamide is sourced from PubChem (CID 66084496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).