N-[1-[(6-ethoxy-2-pyridinyl)methyl]pyrazol-3-yl]thiohydroxylamine

C11H14N4OS — CID 140695143

IUPACN-[1-[(6-ethoxy-2-pyridinyl)methyl]pyrazol-3-yl]thiohydroxylamine
SMILESCCOc1cccc(Cn2ccc(NS)n2)n1
InChIInChI=1S/C11H14N4OS/c1-2-16-11-5-3-4-9(12-11)8-15-7-6-10(13-15)14-17/h3-7,17H,2,8H2,1H3,(H,13,14)
InChIKeyAQAJCWDFXYMXTF-UHFFFAOYSA-N
MW250.33 g/mol
LogP1.98
Rot. Bonds5

About N-[1-[(6-ethoxy-2-pyridinyl)methyl]pyrazol-3-yl]thiohydroxylamine

N-[1-[(6-ethoxy-2-pyridinyl)methyl]pyrazol-3-yl]thiohydroxylamine (PubChem CID 140695143) has the molecular formula C11H14N4OS and a molecular weight of 250.33 g/mol. Its IUPAC name is N-[1-[(6-ethoxy-2-pyridinyl)methyl]pyrazol-3-yl]thiohydroxylamine.

Molecular Properties

Compound NameN-[1-[(6-ethoxy-2-pyridinyl)methyl]pyrazol-3-yl]thiohydroxylamine
PubChem CID140695143
Molecular FormulaC11H14N4OS
Molecular Weight250.33 g/mol
Exact Mass250.09
IUPAC NameN-[1-[(6-ethoxy-2-pyridinyl)methyl]pyrazol-3-yl]thiohydroxylamine
SMILESCCOc1cccc(Cn2ccc(NS)n2)n1
InChIInChI=1S/C11H14N4OS/c1-2-16-11-5-3-4-9(12-11)8-15-7-6-10(13-15)14-17/h3-7,17H,2,8H2,1H3,(H,13,14)
InChIKeyAQAJCWDFXYMXTF-UHFFFAOYSA-N
XLogP1.98
TPSA51.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.33
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(6-ethoxy-2-pyridinyl)methyl]pyrazol-3-yl]thiohydroxylamine?
The IUPAC name of N-[1-[(6-ethoxy-2-pyridinyl)methyl]pyrazol-3-yl]thiohydroxylamine (CID 140695143) is N-[1-[(6-ethoxy-2-pyridinyl)methyl]pyrazol-3-yl]thiohydroxylamine.
What is the SMILES notation for N-[1-[(6-ethoxy-2-pyridinyl)methyl]pyrazol-3-yl]thiohydroxylamine?
The canonical SMILES for N-[1-[(6-ethoxy-2-pyridinyl)methyl]pyrazol-3-yl]thiohydroxylamine is CCOc1cccc(Cn2ccc(NS)n2)n1.
What is the InChIKey of N-[1-[(6-ethoxy-2-pyridinyl)methyl]pyrazol-3-yl]thiohydroxylamine?
The InChIKey is AQAJCWDFXYMXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4OS/c1-2-16-11-5-3-4-9(12-11)8-15-7-6-10(13-15)14-17/h3-7,17H,2,8H2,1H3,(H,13,14).
What are the key properties of N-[1-[(6-ethoxy-2-pyridinyl)methyl]pyrazol-3-yl]thiohydroxylamine?
N-[1-[(6-ethoxy-2-pyridinyl)methyl]pyrazol-3-yl]thiohydroxylamine has a molecular weight of 250.33 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(6-ethoxy-2-pyridinyl)methyl]pyrazol-3-yl]thiohydroxylamine is sourced from PubChem (CID 140695143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).