4-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybutanimidamide

C9H19N3O3S — CID 43648775

IUPAC4-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybutanimidamide
SMILESCN(CCC/C(N)=N/O)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H19N3O3S/c1-12(5-2-3-9(10)11-13)8-4-6-16(14,15)7-8/h8,13H,2-7H2,1H3,(H2,10,11)
InChIKeyRRNBNLJCUONNOR-UHFFFAOYSA-N
MW249.34 g/mol
LogP-0.37
Rot. Bonds5

About 4-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybutanimidamide

4-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybutanimidamide (PubChem CID 43648775) has the molecular formula C9H19N3O3S and a molecular weight of 249.34 g/mol. Its IUPAC name is 4-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybutanimidamide.

Molecular Properties

Compound Name4-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybutanimidamide
PubChem CID43648775
Molecular FormulaC9H19N3O3S
Molecular Weight249.34 g/mol
Exact Mass249.11
IUPAC Name4-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybutanimidamide
SMILESCN(CCC/C(N)=N/O)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H19N3O3S/c1-12(5-2-3-9(10)11-13)8-4-6-16(14,15)7-8/h8,13H,2-7H2,1H3,(H2,10,11)
InChIKeyRRNBNLJCUONNOR-UHFFFAOYSA-N
XLogP-0.37
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 5-0.37
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 4-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybutanimidamide?
The IUPAC name of 4-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybutanimidamide (CID 43648775) is 4-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybutanimidamide.
What is the SMILES notation for 4-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybutanimidamide?
The canonical SMILES for 4-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybutanimidamide is CN(CCC/C(N)=N/O)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybutanimidamide?
The InChIKey is RRNBNLJCUONNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O3S/c1-12(5-2-3-9(10)11-13)8-4-6-16(14,15)7-8/h8,13H,2-7H2,1H3,(H2,10,11).
What are the key properties of 4-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybutanimidamide?
4-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybutanimidamide has a molecular weight of 249.34 g/mol, XLogP of -0.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybutanimidamide is sourced from PubChem (CID 43648775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).