2,2-dimethyl-N-(2-methylpropyl)-3,5-dioxopiperazine-1-carbothioamide

C11H19N3O2S — CID 116509226

IUPAC2,2-dimethyl-N-(2-methylpropyl)-3,5-dioxopiperazine-1-carbothioamide
SMILESCC(C)CNC(=S)N1CC(=O)NC(=O)C1(C)C
InChIInChI=1S/C11H19N3O2S/c1-7(2)5-12-10(17)14-6-8(15)13-9(16)11(14,3)4/h7H,5-6H2,1-4H3,(H,12,17)(H,13,15,16)
InChIKeyLHBAAIYKNDBVPH-UHFFFAOYSA-N
MW257.36 g/mol
LogP0.25
Rot. Bonds2

About 2,2-dimethyl-N-(2-methylpropyl)-3,5-dioxopiperazine-1-carbothioamide

2,2-dimethyl-N-(2-methylpropyl)-3,5-dioxopiperazine-1-carbothioamide (PubChem CID 116509226) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is 2,2-dimethyl-N-(2-methylpropyl)-3,5-dioxopiperazine-1-carbothioamide.

Molecular Properties

Compound Name2,2-dimethyl-N-(2-methylpropyl)-3,5-dioxopiperazine-1-carbothioamide
PubChem CID116509226
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC Name2,2-dimethyl-N-(2-methylpropyl)-3,5-dioxopiperazine-1-carbothioamide
SMILESCC(C)CNC(=S)N1CC(=O)NC(=O)C1(C)C
InChIInChI=1S/C11H19N3O2S/c1-7(2)5-12-10(17)14-6-8(15)13-9(16)11(14,3)4/h7H,5-6H2,1-4H3,(H,12,17)(H,13,15,16)
InChIKeyLHBAAIYKNDBVPH-UHFFFAOYSA-N
XLogP0.25
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 50.25
H-Bond Donors ≤ 52
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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Related Compounds

N-cyclopentyl-2,2-dimethyl-3,5-dioxopiperazine-1-carbothioamide
CID 116509231
3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-3-oxopropanethioamide
CID 66074634
3,3-dimethyl-4-(2-propan-2-yloxyacetyl)piperazine-2,6-dione
CID 112603296
4-(3-amino-2-methylpropanoyl)-3,3-dimethylpiperazine-2,6-dione
CID 66073778
3,3-dimethyl-4-[3-(propan-2-ylamino)propanoyl]piperazine-2,6-dione
CID 66074617
4-(2-methoxyacetyl)-3,3-dimethylpiperazine-2,6-dione
CID 66076122
4-[(2,2-dimethyl-3,5-dioxopiperazine-1-carbonyl)amino]-2-hydroxybutanoic acid
CID 107840352
4-(4-amino-2-methylbutanoyl)-3,3-dimethylpiperazine-2,6-dione
CID 80545098
2,2-dimethyl-3,5-dioxo-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CID 113463021
methyl 2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2-oxoacetate
CID 112617395
2-[(2,2-dimethyl-3,5-dioxopiperazine-1-carbonyl)amino]-3-hydroxypropanoic acid
CID 66076379
2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2-oxoacetohydrazide
CID 66067870

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-(2-methylpropyl)-3,5-dioxopiperazine-1-carbothioamide?
The IUPAC name of 2,2-dimethyl-N-(2-methylpropyl)-3,5-dioxopiperazine-1-carbothioamide (CID 116509226) is 2,2-dimethyl-N-(2-methylpropyl)-3,5-dioxopiperazine-1-carbothioamide.
What is the SMILES notation for 2,2-dimethyl-N-(2-methylpropyl)-3,5-dioxopiperazine-1-carbothioamide?
The canonical SMILES for 2,2-dimethyl-N-(2-methylpropyl)-3,5-dioxopiperazine-1-carbothioamide is CC(C)CNC(=S)N1CC(=O)NC(=O)C1(C)C.
What is the InChIKey of 2,2-dimethyl-N-(2-methylpropyl)-3,5-dioxopiperazine-1-carbothioamide?
The InChIKey is LHBAAIYKNDBVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-7(2)5-12-10(17)14-6-8(15)13-9(16)11(14,3)4/h7H,5-6H2,1-4H3,(H,12,17)(H,13,15,16).
What are the key properties of 2,2-dimethyl-N-(2-methylpropyl)-3,5-dioxopiperazine-1-carbothioamide?
2,2-dimethyl-N-(2-methylpropyl)-3,5-dioxopiperazine-1-carbothioamide has a molecular weight of 257.36 g/mol, XLogP of 0.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-(2-methylpropyl)-3,5-dioxopiperazine-1-carbothioamide is sourced from PubChem (CID 116509226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).