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

C9H19N3O3S — CID 76915656

IUPAC2-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybutanimidamide
SMILESCCC(C(N)=NO)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H19N3O3S/c1-3-8(9(10)11-13)12(2)7-4-5-16(14,15)6-7/h7-8,13H,3-6H2,1-2H3,(H2,10,11)
InChIKeyBEBYOLKGMHDSIN-UHFFFAOYSA-N
MW249.34 g/mol
LogP-0.37
Rot. Bonds4

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

2-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybutanimidamide (PubChem CID 76915656) has the molecular formula C9H19N3O3S and a molecular weight of 249.34 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybutanimidamide.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybutanimidamide
PubChem CID76915656
Molecular FormulaC9H19N3O3S
Molecular Weight249.34 g/mol
Exact Mass249.11
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybutanimidamide
SMILESCCC(C(N)=NO)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H19N3O3S/c1-3-8(9(10)11-13)12(2)7-4-5-16(14,15)6-7/h7-8,13H,3-6H2,1-2H3,(H2,10,11)
InChIKeyBEBYOLKGMHDSIN-UHFFFAOYSA-N
XLogP-0.37
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
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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Related Compounds

3-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybutanimidamide
CID 76883640
N'-hydroxy-2-[methyl-(1-methylpiperidin-3-yl)amino]butanimidamide
CID 76946405
1-(1,1-dioxothiolan-3-yl)-2-hydroxy-1-methylguanidine
CID 62481876
N-(1,1-dioxothiolan-3-yl)-2-(N'-hydroxycarbamimidoyl)-N,3-dimethylbutanamide
CID 76925217
(3Z)-3-amino-N-(1,1-dioxothiolan-3-yl)-3-hydroxyimino-N-methylpropanamide
CID 43649050
N'-hydroxy-2-[(2-hydroxycyclohexyl)-methylamino]butanimidamide
CID 102632403
5-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxypentanimidamide
CID 54966234
3-[(1,1-dioxothiolan-3-yl)-methylamino]butanehydrazide
CID 63574276
3-N-(1,1-dioxothiolan-3-yl)-3-N,2-dimethylbutane-1,3-diamine
CID 79408822
2-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid
CID 20985922
4-[1-[(1,1-dioxothiolan-3-yl)-methylamino]propyl]phenol
CID 82981785
N-(1,1-dioxothiolan-3-yl)-N-methylnitrous amide
CID 25810

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybutanimidamide?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybutanimidamide (CID 76915656) is 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybutanimidamide.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybutanimidamide?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybutanimidamide is CCC(C(N)=NO)N(C)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybutanimidamide?
The InChIKey is BEBYOLKGMHDSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O3S/c1-3-8(9(10)11-13)12(2)7-4-5-16(14,15)6-7/h7-8,13H,3-6H2,1-2H3,(H2,10,11).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybutanimidamide?
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybutanimidamide has a molecular weight of 249.34 g/mol, XLogP of -0.37, 4 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'-hydroxybutanimidamide is sourced from PubChem (CID 76915656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).