2-[4-(2-ethylsulfanylethyl)piperazin-1-yl]-N'-hydroxypentanimidamide

C13H28N4OS — CID 104863512

IUPAC2-[4-(2-ethylsulfanylethyl)piperazin-1-yl]-N'-hydroxypentanimidamide
SMILESCCCC(C(N)=NO)N1CCN(CCSCC)CC1
InChIInChI=1S/C13H28N4OS/c1-3-5-12(13(14)15-18)17-8-6-16(7-9-17)10-11-19-4-2/h12,18H,3-11H2,1-2H3,(H2,14,15)
InChIKeyFJYBSFDWEGBGCL-UHFFFAOYSA-N
MW288.46 g/mol
LogP1.27
Rot. Bonds8

About 2-[4-(2-ethylsulfanylethyl)piperazin-1-yl]-N'-hydroxypentanimidamide

2-[4-(2-ethylsulfanylethyl)piperazin-1-yl]-N'-hydroxypentanimidamide (PubChem CID 104863512) has the molecular formula C13H28N4OS and a molecular weight of 288.46 g/mol. Its IUPAC name is 2-[4-(2-ethylsulfanylethyl)piperazin-1-yl]-N'-hydroxypentanimidamide.

Molecular Properties

Compound Name2-[4-(2-ethylsulfanylethyl)piperazin-1-yl]-N'-hydroxypentanimidamide
PubChem CID104863512
Molecular FormulaC13H28N4OS
Molecular Weight288.46 g/mol
Exact Mass288.20
IUPAC Name2-[4-(2-ethylsulfanylethyl)piperazin-1-yl]-N'-hydroxypentanimidamide
SMILESCCCC(C(N)=NO)N1CCN(CCSCC)CC1
InChIInChI=1S/C13H28N4OS/c1-3-5-12(13(14)15-18)17-8-6-16(7-9-17)10-11-19-4-2/h12,18H,3-11H2,1-2H3,(H2,14,15)
InChIKeyFJYBSFDWEGBGCL-UHFFFAOYSA-N
XLogP1.27
TPSA65.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.46
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-ethylsulfanylethyl)piperazin-1-yl]-N'-hydroxypentanimidamide?
The IUPAC name of 2-[4-(2-ethylsulfanylethyl)piperazin-1-yl]-N'-hydroxypentanimidamide (CID 104863512) is 2-[4-(2-ethylsulfanylethyl)piperazin-1-yl]-N'-hydroxypentanimidamide.
What is the SMILES notation for 2-[4-(2-ethylsulfanylethyl)piperazin-1-yl]-N'-hydroxypentanimidamide?
The canonical SMILES for 2-[4-(2-ethylsulfanylethyl)piperazin-1-yl]-N'-hydroxypentanimidamide is CCCC(C(N)=NO)N1CCN(CCSCC)CC1.
What is the InChIKey of 2-[4-(2-ethylsulfanylethyl)piperazin-1-yl]-N'-hydroxypentanimidamide?
The InChIKey is FJYBSFDWEGBGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4OS/c1-3-5-12(13(14)15-18)17-8-6-16(7-9-17)10-11-19-4-2/h12,18H,3-11H2,1-2H3,(H2,14,15).
What are the key properties of 2-[4-(2-ethylsulfanylethyl)piperazin-1-yl]-N'-hydroxypentanimidamide?
2-[4-(2-ethylsulfanylethyl)piperazin-1-yl]-N'-hydroxypentanimidamide has a molecular weight of 288.46 g/mol, XLogP of 1.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-ethylsulfanylethyl)piperazin-1-yl]-N'-hydroxypentanimidamide is sourced from PubChem (CID 104863512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).