2-[4-(oxane-4-carbonyl)piperazin-1-yl]ethanethioamide

C12H21N3O2S — CID 55201182

IUPAC2-[4-(oxane-4-carbonyl)piperazin-1-yl]ethanethioamide
SMILESNC(=S)CN1CCN(C(=O)C2CCOCC2)CC1
InChIInChI=1S/C12H21N3O2S/c13-11(18)9-14-3-5-15(6-4-14)12(16)10-1-7-17-8-2-10/h10H,1-9H2,(H2,13,18)
InChIKeyWBYULLCXUDTSNE-UHFFFAOYSA-N
MW271.39 g/mol
LogP-0.16
Rot. Bonds3

About 2-[4-(oxane-4-carbonyl)piperazin-1-yl]ethanethioamide

2-[4-(oxane-4-carbonyl)piperazin-1-yl]ethanethioamide (PubChem CID 55201182) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is 2-[4-(oxane-4-carbonyl)piperazin-1-yl]ethanethioamide.

Molecular Properties

Compound Name2-[4-(oxane-4-carbonyl)piperazin-1-yl]ethanethioamide
PubChem CID55201182
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Name2-[4-(oxane-4-carbonyl)piperazin-1-yl]ethanethioamide
SMILESNC(=S)CN1CCN(C(=O)C2CCOCC2)CC1
InChIInChI=1S/C12H21N3O2S/c13-11(18)9-14-3-5-15(6-4-14)12(16)10-1-7-17-8-2-10/h10H,1-9H2,(H2,13,18)
InChIKeyWBYULLCXUDTSNE-UHFFFAOYSA-N
XLogP-0.16
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanethioamide
CID 63336105
[4-(2-methylpropyl)piperazin-1-yl]-(oxan-4-yl)methanone
CID 113072893
2-[4-(2-methylcyclopropanecarbonyl)piperazin-1-yl]ethanethioamide
CID 63336059
2-(4-acetylpiperazin-1-yl)ethanethioamide
CID 24705741
2-[4-(oxolane-3-carbonyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 86850684
[4-(5-aminopentyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone
CID 62907208
[4-(3-methoxypropyl)piperazin-1-yl]-(oxan-4-yl)methanone
CID 113073396
2-[4-(oxane-4-carbonyl)piperazin-1-yl]-N-pyridin-3-ylacetamide
CID 74244540
4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxylic acid
CID 67493390
(4-methylpiperidin-1-yl)-(oxan-4-yl)methanone
CID 78803278
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-2-one
CID 82126762
2-[4-(3-aminocyclopentanecarbonyl)piperazin-1-yl]-1-morpholin-4-ylethanone
CID 119834234

Frequently Asked Questions

What is the IUPAC name of 2-[4-(oxane-4-carbonyl)piperazin-1-yl]ethanethioamide?
The IUPAC name of 2-[4-(oxane-4-carbonyl)piperazin-1-yl]ethanethioamide (CID 55201182) is 2-[4-(oxane-4-carbonyl)piperazin-1-yl]ethanethioamide.
What is the SMILES notation for 2-[4-(oxane-4-carbonyl)piperazin-1-yl]ethanethioamide?
The canonical SMILES for 2-[4-(oxane-4-carbonyl)piperazin-1-yl]ethanethioamide is NC(=S)CN1CCN(C(=O)C2CCOCC2)CC1.
What is the InChIKey of 2-[4-(oxane-4-carbonyl)piperazin-1-yl]ethanethioamide?
The InChIKey is WBYULLCXUDTSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c13-11(18)9-14-3-5-15(6-4-14)12(16)10-1-7-17-8-2-10/h10H,1-9H2,(H2,13,18).
What are the key properties of 2-[4-(oxane-4-carbonyl)piperazin-1-yl]ethanethioamide?
2-[4-(oxane-4-carbonyl)piperazin-1-yl]ethanethioamide has a molecular weight of 271.39 g/mol, XLogP of -0.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(oxane-4-carbonyl)piperazin-1-yl]ethanethioamide is sourced from PubChem (CID 55201182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).