2-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxypropanimidamide

C8H17N3O3S — CID 76914993

IUPAC2-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxypropanimidamide
SMILESCC(C(N)=NO)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C8H17N3O3S/c1-6(8(9)10-12)11(2)7-3-4-15(13,14)5-7/h6-7,12H,3-5H2,1-2H3,(H2,9,10)
InChIKeyQMNISEIWWXWYRO-UHFFFAOYSA-N
MW235.31 g/mol
LogP-0.76
Rot. Bonds3

About 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxypropanimidamide

2-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxypropanimidamide (PubChem CID 76914993) has the molecular formula C8H17N3O3S and a molecular weight of 235.31 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxypropanimidamide
PubChem CID76914993
Molecular FormulaC8H17N3O3S
Molecular Weight235.31 g/mol
Exact Mass235.10
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxypropanimidamide
SMILESCC(C(N)=NO)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C8H17N3O3S/c1-6(8(9)10-12)11(2)7-3-4-15(13,14)5-7/h6-7,12H,3-5H2,1-2H3,(H2,9,10)
InChIKeyQMNISEIWWXWYRO-UHFFFAOYSA-N
XLogP-0.76
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
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 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxypropanimidamide?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxypropanimidamide (CID 76914993) is 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxypropanimidamide.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxypropanimidamide?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxypropanimidamide is CC(C(N)=NO)N(C)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxypropanimidamide?
The InChIKey is QMNISEIWWXWYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O3S/c1-6(8(9)10-12)11(2)7-3-4-15(13,14)5-7/h6-7,12H,3-5H2,1-2H3,(H2,9,10).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxypropanimidamide?
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxypropanimidamide has a molecular weight of 235.31 g/mol, XLogP of -0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxypropanimidamide is sourced from PubChem (CID 76914993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).