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

C9H21N3O2S — CID 106247921

IUPACN'-hydroxy-2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]butanimidamide
SMILESCCC(NCC(C)(O)CSC)C(N)=NO
InChIInChI=1S/C9H21N3O2S/c1-4-7(8(10)12-14)11-5-9(2,13)6-15-3/h7,11,13-14H,4-6H2,1-3H3,(H2,10,12)
InChIKeyFWUBPXHLZPYUEO-UHFFFAOYSA-N
MW235.35 g/mol
LogP0.22
Rot. Bonds7

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

N'-hydroxy-2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]butanimidamide (PubChem CID 106247921) has the molecular formula C9H21N3O2S and a molecular weight of 235.35 g/mol. Its IUPAC name is N'-hydroxy-2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]butanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]butanimidamide
PubChem CID106247921
Molecular FormulaC9H21N3O2S
Molecular Weight235.35 g/mol
Exact Mass235.14
IUPAC NameN'-hydroxy-2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]butanimidamide
SMILESCCC(NCC(C)(O)CSC)C(N)=NO
InChIInChI=1S/C9H21N3O2S/c1-4-7(8(10)12-14)11-5-9(2,13)6-15-3/h7,11,13-14H,4-6H2,1-3H3,(H2,10,12)
InChIKeyFWUBPXHLZPYUEO-UHFFFAOYSA-N
XLogP0.22
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 50.22
H-Bond Donors ≤ 54
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 N'-hydroxy-2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]butanimidamide?
The IUPAC name of N'-hydroxy-2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]butanimidamide (CID 106247921) is N'-hydroxy-2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]butanimidamide.
What is the SMILES notation for N'-hydroxy-2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]butanimidamide?
The canonical SMILES for N'-hydroxy-2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]butanimidamide is CCC(NCC(C)(O)CSC)C(N)=NO.
What is the InChIKey of N'-hydroxy-2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]butanimidamide?
The InChIKey is FWUBPXHLZPYUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3O2S/c1-4-7(8(10)12-14)11-5-9(2,13)6-15-3/h7,11,13-14H,4-6H2,1-3H3,(H2,10,12).
What are the key properties of N'-hydroxy-2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]butanimidamide?
N'-hydroxy-2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]butanimidamide has a molecular weight of 235.35 g/mol, XLogP of 0.22, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]butanimidamide is sourced from PubChem (CID 106247921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).