N'-hydroxy-2-(3-hydroxybutan-2-ylsulfanyl)quinoline-4-carboximidamide

C14H17N3O2S — CID 136829654

IUPACN'-hydroxy-2-(3-hydroxybutan-2-ylsulfanyl)quinoline-4-carboximidamide
SMILESCC(O)C(C)Sc1cc(/C(N)=N/O)c2ccccc2n1
InChIInChI=1S/C14H17N3O2S/c1-8(18)9(2)20-13-7-11(14(15)17-19)10-5-3-4-6-12(10)16-13/h3-9,18-19H,1-2H3,(H2,15,17)
InChIKeyFIFQBEDJVBZQSL-UHFFFAOYSA-N
MW291.38 g/mol
LogP2.19
Rot. Bonds4

About N'-hydroxy-2-(3-hydroxybutan-2-ylsulfanyl)quinoline-4-carboximidamide

N'-hydroxy-2-(3-hydroxybutan-2-ylsulfanyl)quinoline-4-carboximidamide (PubChem CID 136829654) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is N'-hydroxy-2-(3-hydroxybutan-2-ylsulfanyl)quinoline-4-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-(3-hydroxybutan-2-ylsulfanyl)quinoline-4-carboximidamide
PubChem CID136829654
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC NameN'-hydroxy-2-(3-hydroxybutan-2-ylsulfanyl)quinoline-4-carboximidamide
SMILESCC(O)C(C)Sc1cc(/C(N)=N/O)c2ccccc2n1
InChIInChI=1S/C14H17N3O2S/c1-8(18)9(2)20-13-7-11(14(15)17-19)10-5-3-4-6-12(10)16-13/h3-9,18-19H,1-2H3,(H2,15,17)
InChIKeyFIFQBEDJVBZQSL-UHFFFAOYSA-N
XLogP2.19
TPSA91.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.19
H-Bond Donors ≤ 53
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-(3-hydroxybutan-2-ylsulfanyl)quinoline-4-carboximidamide?
The IUPAC name of N'-hydroxy-2-(3-hydroxybutan-2-ylsulfanyl)quinoline-4-carboximidamide (CID 136829654) is N'-hydroxy-2-(3-hydroxybutan-2-ylsulfanyl)quinoline-4-carboximidamide.
What is the SMILES notation for N'-hydroxy-2-(3-hydroxybutan-2-ylsulfanyl)quinoline-4-carboximidamide?
The canonical SMILES for N'-hydroxy-2-(3-hydroxybutan-2-ylsulfanyl)quinoline-4-carboximidamide is CC(O)C(C)Sc1cc(/C(N)=N/O)c2ccccc2n1.
What is the InChIKey of N'-hydroxy-2-(3-hydroxybutan-2-ylsulfanyl)quinoline-4-carboximidamide?
The InChIKey is FIFQBEDJVBZQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-8(18)9(2)20-13-7-11(14(15)17-19)10-5-3-4-6-12(10)16-13/h3-9,18-19H,1-2H3,(H2,15,17).
What are the key properties of N'-hydroxy-2-(3-hydroxybutan-2-ylsulfanyl)quinoline-4-carboximidamide?
N'-hydroxy-2-(3-hydroxybutan-2-ylsulfanyl)quinoline-4-carboximidamide has a molecular weight of 291.38 g/mol, XLogP of 2.19, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-(3-hydroxybutan-2-ylsulfanyl)quinoline-4-carboximidamide is sourced from PubChem (CID 136829654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).