N'-hydroxy-3-(2-hydroxyethylsulfanyl)-3-phenylpropanimidamide

C11H16N2O2S — CID 76949117

IUPACN'-hydroxy-3-(2-hydroxyethylsulfanyl)-3-phenylpropanimidamide
SMILESNC(CC(SCCO)c1ccccc1)=NO
InChIInChI=1S/C11H16N2O2S/c12-11(13-15)8-10(16-7-6-14)9-4-2-1-3-5-9/h1-5,10,14-15H,6-8H2,(H2,12,13)
InChIKeyNBKDWYYMYUSOCS-UHFFFAOYSA-N
MW240.33 g/mol
LogP1.59
Rot. Bonds6

About N'-hydroxy-3-(2-hydroxyethylsulfanyl)-3-phenylpropanimidamide

N'-hydroxy-3-(2-hydroxyethylsulfanyl)-3-phenylpropanimidamide (PubChem CID 76949117) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is N'-hydroxy-3-(2-hydroxyethylsulfanyl)-3-phenylpropanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-(2-hydroxyethylsulfanyl)-3-phenylpropanimidamide
PubChem CID76949117
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC NameN'-hydroxy-3-(2-hydroxyethylsulfanyl)-3-phenylpropanimidamide
SMILESNC(CC(SCCO)c1ccccc1)=NO
InChIInChI=1S/C11H16N2O2S/c12-11(13-15)8-10(16-7-6-14)9-4-2-1-3-5-9/h1-5,10,14-15H,6-8H2,(H2,12,13)
InChIKeyNBKDWYYMYUSOCS-UHFFFAOYSA-N
XLogP1.59
TPSA78.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 51.59
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-3-(2-hydroxyethylsulfanyl)-3-phenylpropanimidamide?
The IUPAC name of N'-hydroxy-3-(2-hydroxyethylsulfanyl)-3-phenylpropanimidamide (CID 76949117) is N'-hydroxy-3-(2-hydroxyethylsulfanyl)-3-phenylpropanimidamide.
What is the SMILES notation for N'-hydroxy-3-(2-hydroxyethylsulfanyl)-3-phenylpropanimidamide?
The canonical SMILES for N'-hydroxy-3-(2-hydroxyethylsulfanyl)-3-phenylpropanimidamide is NC(CC(SCCO)c1ccccc1)=NO.
What is the InChIKey of N'-hydroxy-3-(2-hydroxyethylsulfanyl)-3-phenylpropanimidamide?
The InChIKey is NBKDWYYMYUSOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S/c12-11(13-15)8-10(16-7-6-14)9-4-2-1-3-5-9/h1-5,10,14-15H,6-8H2,(H2,12,13).
What are the key properties of N'-hydroxy-3-(2-hydroxyethylsulfanyl)-3-phenylpropanimidamide?
N'-hydroxy-3-(2-hydroxyethylsulfanyl)-3-phenylpropanimidamide has a molecular weight of 240.33 g/mol, XLogP of 1.59, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-(2-hydroxyethylsulfanyl)-3-phenylpropanimidamide is sourced from PubChem (CID 76949117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).