4-ethyl-N-(2-methylpropyl)piperazine-1-carbothioamide

C11H23N3S — CID 859015

IUPAC4-ethyl-N-(2-methylpropyl)piperazine-1-carbothioamide
SMILESCCN1CCN(C(=S)NCC(C)C)CC1
InChIInChI=1S/C11H23N3S/c1-4-13-5-7-14(8-6-13)11(15)12-9-10(2)3/h10H,4-9H2,1-3H3,(H,12,15)
InChIKeyVQGFLDTZOXLYDR-UHFFFAOYSA-N
MW229.39 g/mol
LogP1.15
Rot. Bonds3

About 4-ethyl-N-(2-methylpropyl)piperazine-1-carbothioamide

4-ethyl-N-(2-methylpropyl)piperazine-1-carbothioamide (PubChem CID 859015) has the molecular formula C11H23N3S and a molecular weight of 229.39 g/mol. Its IUPAC name is 4-ethyl-N-(2-methylpropyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-ethyl-N-(2-methylpropyl)piperazine-1-carbothioamide
PubChem CID859015
Molecular FormulaC11H23N3S
Molecular Weight229.39 g/mol
Exact Mass229.16
IUPAC Name4-ethyl-N-(2-methylpropyl)piperazine-1-carbothioamide
SMILESCCN1CCN(C(=S)NCC(C)C)CC1
InChIInChI=1S/C11H23N3S/c1-4-13-5-7-14(8-6-13)11(15)12-9-10(2)3/h10H,4-9H2,1-3H3,(H,12,15)
InChIKeyVQGFLDTZOXLYDR-UHFFFAOYSA-N
XLogP1.15
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.39
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-(2-methylpropyl)piperazine-1-carbothioamide?
The IUPAC name of 4-ethyl-N-(2-methylpropyl)piperazine-1-carbothioamide (CID 859015) is 4-ethyl-N-(2-methylpropyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-ethyl-N-(2-methylpropyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-ethyl-N-(2-methylpropyl)piperazine-1-carbothioamide is CCN1CCN(C(=S)NCC(C)C)CC1.
What is the InChIKey of 4-ethyl-N-(2-methylpropyl)piperazine-1-carbothioamide?
The InChIKey is VQGFLDTZOXLYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3S/c1-4-13-5-7-14(8-6-13)11(15)12-9-10(2)3/h10H,4-9H2,1-3H3,(H,12,15).
What are the key properties of 4-ethyl-N-(2-methylpropyl)piperazine-1-carbothioamide?
4-ethyl-N-(2-methylpropyl)piperazine-1-carbothioamide has a molecular weight of 229.39 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-(2-methylpropyl)piperazine-1-carbothioamide is sourced from PubChem (CID 859015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).