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

C8H17N3O3S — CID 43648777

IUPAC3-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxypropanimidamide
SMILESCN(CC/C(N)=N/O)C1CCS(=O)(=O)C1
InChIInChI=1S/C8H17N3O3S/c1-11(4-2-8(9)10-12)7-3-5-15(13,14)6-7/h7,12H,2-6H2,1H3,(H2,9,10)
InChIKeyYVZUCCDZMBXNED-UHFFFAOYSA-N
MW235.31 g/mol
LogP-0.76
Rot. Bonds4

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

3-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxypropanimidamide (PubChem CID 43648777) has the molecular formula C8H17N3O3S and a molecular weight of 235.31 g/mol. Its IUPAC name is 3-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name3-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxypropanimidamide
PubChem CID43648777
Molecular FormulaC8H17N3O3S
Molecular Weight235.31 g/mol
Exact Mass235.10
IUPAC Name3-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxypropanimidamide
SMILESCN(CC/C(N)=N/O)C1CCS(=O)(=O)C1
InChIInChI=1S/C8H17N3O3S/c1-11(4-2-8(9)10-12)7-3-5-15(13,14)6-7/h7,12H,2-6H2,1H3,(H2,9,10)
InChIKeyYVZUCCDZMBXNED-UHFFFAOYSA-N
XLogP-0.76
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 5-0.76
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-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxypropanimidamide?
The IUPAC name of 3-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxypropanimidamide (CID 43648777) is 3-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxypropanimidamide.
What is the SMILES notation for 3-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxypropanimidamide?
The canonical SMILES for 3-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxypropanimidamide is CN(CC/C(N)=N/O)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxypropanimidamide?
The InChIKey is YVZUCCDZMBXNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O3S/c1-11(4-2-8(9)10-12)7-3-5-15(13,14)6-7/h7,12H,2-6H2,1H3,(H2,9,10).
What are the key properties of 3-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxypropanimidamide?
3-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxypropanimidamide has a molecular weight of 235.31 g/mol, XLogP of -0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxypropanimidamide is sourced from PubChem (CID 43648777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).