N'-hydroxy-2-[methyl(thiolan-3-yl)amino]butanimidamide

C9H19N3OS — CID 76915583

IUPACN'-hydroxy-2-[methyl(thiolan-3-yl)amino]butanimidamide
SMILESCCC(C(N)=NO)N(C)C1CCSC1
InChIInChI=1S/C9H19N3OS/c1-3-8(9(10)11-13)12(2)7-4-5-14-6-7/h7-8,13H,3-6H2,1-2H3,(H2,10,11)
InChIKeyXFFMPIFDVBOUFB-UHFFFAOYSA-N
MW217.34 g/mol
LogP0.95
Rot. Bonds4

About N'-hydroxy-2-[methyl(thiolan-3-yl)amino]butanimidamide

N'-hydroxy-2-[methyl(thiolan-3-yl)amino]butanimidamide (PubChem CID 76915583) has the molecular formula C9H19N3OS and a molecular weight of 217.34 g/mol. Its IUPAC name is N'-hydroxy-2-[methyl(thiolan-3-yl)amino]butanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[methyl(thiolan-3-yl)amino]butanimidamide
PubChem CID76915583
Molecular FormulaC9H19N3OS
Molecular Weight217.34 g/mol
Exact Mass217.12
IUPAC NameN'-hydroxy-2-[methyl(thiolan-3-yl)amino]butanimidamide
SMILESCCC(C(N)=NO)N(C)C1CCSC1
InChIInChI=1S/C9H19N3OS/c1-3-8(9(10)11-13)12(2)7-4-5-14-6-7/h7-8,13H,3-6H2,1-2H3,(H2,10,11)
InChIKeyXFFMPIFDVBOUFB-UHFFFAOYSA-N
XLogP0.95
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.34
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N'-hydroxy-2-[methyl(thiolan-3-yl)amino]butanimidamide?
The IUPAC name of N'-hydroxy-2-[methyl(thiolan-3-yl)amino]butanimidamide (CID 76915583) is N'-hydroxy-2-[methyl(thiolan-3-yl)amino]butanimidamide.
What is the SMILES notation for N'-hydroxy-2-[methyl(thiolan-3-yl)amino]butanimidamide?
The canonical SMILES for N'-hydroxy-2-[methyl(thiolan-3-yl)amino]butanimidamide is CCC(C(N)=NO)N(C)C1CCSC1.
What is the InChIKey of N'-hydroxy-2-[methyl(thiolan-3-yl)amino]butanimidamide?
The InChIKey is XFFMPIFDVBOUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3OS/c1-3-8(9(10)11-13)12(2)7-4-5-14-6-7/h7-8,13H,3-6H2,1-2H3,(H2,10,11).
What are the key properties of N'-hydroxy-2-[methyl(thiolan-3-yl)amino]butanimidamide?
N'-hydroxy-2-[methyl(thiolan-3-yl)amino]butanimidamide has a molecular weight of 217.34 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[methyl(thiolan-3-yl)amino]butanimidamide is sourced from PubChem (CID 76915583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).