N'-hydroxy-2-(2-hydroxyethylsulfanyl)butanimidamide

C6H14N2O2S — CID 76915973

IUPACN'-hydroxy-2-(2-hydroxyethylsulfanyl)butanimidamide
SMILESCCC(SCCO)C(N)=NO
InChIInChI=1S/C6H14N2O2S/c1-2-5(6(7)8-10)11-4-3-9/h5,9-10H,2-4H2,1H3,(H2,7,8)
InChIKeyYWSPSJPWEKSAGV-UHFFFAOYSA-N
MW178.26 g/mol
LogP0.24
Rot. Bonds5

About N'-hydroxy-2-(2-hydroxyethylsulfanyl)butanimidamide

N'-hydroxy-2-(2-hydroxyethylsulfanyl)butanimidamide (PubChem CID 76915973) has the molecular formula C6H14N2O2S and a molecular weight of 178.26 g/mol. Its IUPAC name is N'-hydroxy-2-(2-hydroxyethylsulfanyl)butanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-(2-hydroxyethylsulfanyl)butanimidamide
PubChem CID76915973
Molecular FormulaC6H14N2O2S
Molecular Weight178.26 g/mol
Exact Mass178.08
IUPAC NameN'-hydroxy-2-(2-hydroxyethylsulfanyl)butanimidamide
SMILESCCC(SCCO)C(N)=NO
InChIInChI=1S/C6H14N2O2S/c1-2-5(6(7)8-10)11-4-3-9/h5,9-10H,2-4H2,1H3,(H2,7,8)
InChIKeyYWSPSJPWEKSAGV-UHFFFAOYSA-N
XLogP0.24
TPSA78.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.26
LogP ≤ 50.24
H-Bond Donors ≤ 53
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-(2-hydroxyethylsulfanyl)butanimidamide?
The IUPAC name of N'-hydroxy-2-(2-hydroxyethylsulfanyl)butanimidamide (CID 76915973) is N'-hydroxy-2-(2-hydroxyethylsulfanyl)butanimidamide.
What is the SMILES notation for N'-hydroxy-2-(2-hydroxyethylsulfanyl)butanimidamide?
The canonical SMILES for N'-hydroxy-2-(2-hydroxyethylsulfanyl)butanimidamide is CCC(SCCO)C(N)=NO.
What is the InChIKey of N'-hydroxy-2-(2-hydroxyethylsulfanyl)butanimidamide?
The InChIKey is YWSPSJPWEKSAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O2S/c1-2-5(6(7)8-10)11-4-3-9/h5,9-10H,2-4H2,1H3,(H2,7,8).
What are the key properties of N'-hydroxy-2-(2-hydroxyethylsulfanyl)butanimidamide?
N'-hydroxy-2-(2-hydroxyethylsulfanyl)butanimidamide has a molecular weight of 178.26 g/mol, XLogP of 0.24, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-(2-hydroxyethylsulfanyl)butanimidamide is sourced from PubChem (CID 76915973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).