3-[ethyl(2-ethylsulfonylethyl)amino]-N'-hydroxypropanimidamide

C9H21N3O3S — CID 76910513

IUPAC3-[ethyl(2-ethylsulfonylethyl)amino]-N'-hydroxypropanimidamide
SMILESCCN(CCC(N)=NO)CCS(=O)(=O)CC
InChIInChI=1S/C9H21N3O3S/c1-3-12(6-5-9(10)11-13)7-8-16(14,15)4-2/h13H,3-8H2,1-2H3,(H2,10,11)
InChIKeyVVHVHZUERIQJNL-UHFFFAOYSA-N
MW251.35 g/mol
LogP-0.12
Rot. Bonds8

About 3-[ethyl(2-ethylsulfonylethyl)amino]-N'-hydroxypropanimidamide

3-[ethyl(2-ethylsulfonylethyl)amino]-N'-hydroxypropanimidamide (PubChem CID 76910513) has the molecular formula C9H21N3O3S and a molecular weight of 251.35 g/mol. Its IUPAC name is 3-[ethyl(2-ethylsulfonylethyl)amino]-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name3-[ethyl(2-ethylsulfonylethyl)amino]-N'-hydroxypropanimidamide
PubChem CID76910513
Molecular FormulaC9H21N3O3S
Molecular Weight251.35 g/mol
Exact Mass251.13
IUPAC Name3-[ethyl(2-ethylsulfonylethyl)amino]-N'-hydroxypropanimidamide
SMILESCCN(CCC(N)=NO)CCS(=O)(=O)CC
InChIInChI=1S/C9H21N3O3S/c1-3-12(6-5-9(10)11-13)7-8-16(14,15)4-2/h13H,3-8H2,1-2H3,(H2,10,11)
InChIKeyVVHVHZUERIQJNL-UHFFFAOYSA-N
XLogP-0.12
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 3-[ethyl(2-ethylsulfonylethyl)amino]-N'-hydroxypropanimidamide?
The IUPAC name of 3-[ethyl(2-ethylsulfonylethyl)amino]-N'-hydroxypropanimidamide (CID 76910513) is 3-[ethyl(2-ethylsulfonylethyl)amino]-N'-hydroxypropanimidamide.
What is the SMILES notation for 3-[ethyl(2-ethylsulfonylethyl)amino]-N'-hydroxypropanimidamide?
The canonical SMILES for 3-[ethyl(2-ethylsulfonylethyl)amino]-N'-hydroxypropanimidamide is CCN(CCC(N)=NO)CCS(=O)(=O)CC.
What is the InChIKey of 3-[ethyl(2-ethylsulfonylethyl)amino]-N'-hydroxypropanimidamide?
The InChIKey is VVHVHZUERIQJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3O3S/c1-3-12(6-5-9(10)11-13)7-8-16(14,15)4-2/h13H,3-8H2,1-2H3,(H2,10,11).
What are the key properties of 3-[ethyl(2-ethylsulfonylethyl)amino]-N'-hydroxypropanimidamide?
3-[ethyl(2-ethylsulfonylethyl)amino]-N'-hydroxypropanimidamide has a molecular weight of 251.35 g/mol, XLogP of -0.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(2-ethylsulfonylethyl)amino]-N'-hydroxypropanimidamide is sourced from PubChem (CID 76910513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).