N-cyclopentyl-2,2-dimethyl-3,5-dioxopiperazine-1-carbothioamide

C12H19N3O2S — CID 116509231

IUPACN-cyclopentyl-2,2-dimethyl-3,5-dioxopiperazine-1-carbothioamide
SMILESCC1(C)C(=O)NC(=O)CN1C(=S)NC1CCCC1
InChIInChI=1S/C12H19N3O2S/c1-12(2)10(17)14-9(16)7-15(12)11(18)13-8-5-3-4-6-8/h8H,3-7H2,1-2H3,(H,13,18)(H,14,16,17)
InChIKeyPTEHNMQBLMHFGK-UHFFFAOYSA-N
MW269.37 g/mol
LogP0.54
Rot. Bonds1

About N-cyclopentyl-2,2-dimethyl-3,5-dioxopiperazine-1-carbothioamide

N-cyclopentyl-2,2-dimethyl-3,5-dioxopiperazine-1-carbothioamide (PubChem CID 116509231) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is N-cyclopentyl-2,2-dimethyl-3,5-dioxopiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-cyclopentyl-2,2-dimethyl-3,5-dioxopiperazine-1-carbothioamide
PubChem CID116509231
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC NameN-cyclopentyl-2,2-dimethyl-3,5-dioxopiperazine-1-carbothioamide
SMILESCC1(C)C(=O)NC(=O)CN1C(=S)NC1CCCC1
InChIInChI=1S/C12H19N3O2S/c1-12(2)10(17)14-9(16)7-15(12)11(18)13-8-5-3-4-6-8/h8H,3-7H2,1-2H3,(H,13,18)(H,14,16,17)
InChIKeyPTEHNMQBLMHFGK-UHFFFAOYSA-N
XLogP0.54
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 50.54
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

2,2-dimethyl-N-(2-methylpropyl)-3,5-dioxopiperazine-1-carbothioamide
CID 116509226
3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-3-oxopropanethioamide
CID 66074634
N-amino-N'-cyclohexyl-2,2-dimethyl-3,5-dioxopiperazine-1-carboximidamide
CID 104887058
4-[2-(3-aminocyclohexyl)acetyl]-3,3-dimethylpiperazine-2,6-dione
CID 66069032
3-(2,2-dimethyl-3,5-dioxopiperazine-1-carbonyl)piperidine-1-carboxamide
CID 66075175
4-(2-methoxyacetyl)-3,3-dimethylpiperazine-2,6-dione
CID 66076122
3,3-dimethyl-4-(2-piperidin-3-ylacetyl)piperazine-2,6-dione
CID 66075005
3,3-dimethyl-4-[2-(oxolan-2-yl)acetyl]piperazine-2,6-dione
CID 66074558
1-(2,2-dimethyl-3,5-dioxopiperazine-1-carbonyl)piperidine-4-carboxylic acid
CID 66068830
3,3-dimethyl-4-(2-propan-2-yloxyacetyl)piperazine-2,6-dione
CID 112603296
4-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-4-oxobut-2-enoic acid
CID 77112084
4-[2-(cyclopentylamino)acetyl]-3,3-dimethylpiperazin-2-one
CID 63606898

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2,2-dimethyl-3,5-dioxopiperazine-1-carbothioamide?
The IUPAC name of N-cyclopentyl-2,2-dimethyl-3,5-dioxopiperazine-1-carbothioamide (CID 116509231) is N-cyclopentyl-2,2-dimethyl-3,5-dioxopiperazine-1-carbothioamide.
What is the SMILES notation for N-cyclopentyl-2,2-dimethyl-3,5-dioxopiperazine-1-carbothioamide?
The canonical SMILES for N-cyclopentyl-2,2-dimethyl-3,5-dioxopiperazine-1-carbothioamide is CC1(C)C(=O)NC(=O)CN1C(=S)NC1CCCC1.
What is the InChIKey of N-cyclopentyl-2,2-dimethyl-3,5-dioxopiperazine-1-carbothioamide?
The InChIKey is PTEHNMQBLMHFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-12(2)10(17)14-9(16)7-15(12)11(18)13-8-5-3-4-6-8/h8H,3-7H2,1-2H3,(H,13,18)(H,14,16,17).
What are the key properties of N-cyclopentyl-2,2-dimethyl-3,5-dioxopiperazine-1-carbothioamide?
N-cyclopentyl-2,2-dimethyl-3,5-dioxopiperazine-1-carbothioamide has a molecular weight of 269.37 g/mol, XLogP of 0.54, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2,2-dimethyl-3,5-dioxopiperazine-1-carbothioamide is sourced from PubChem (CID 116509231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).