[2-(6-fluoro-3-pyridinyl)ethylidene-methyl-oxo-λ6-sulfanyl]cyanamide

C9H10FN3OS — CID 123199921

IUPAC[2-(6-fluoro-3-pyridinyl)ethylidene-methyl-oxo-λ6-sulfanyl]cyanamide
SMILESCS(=O)(=CCc1ccc(F)nc1)NC#N
InChIInChI=1S/C9H10FN3OS/c1-15(14,13-7-11)5-4-8-2-3-9(10)12-6-8/h2-3,5-6H,4H2,1H3,(H,13,14)
InChIKeyVWZYWINEDQYTRY-UHFFFAOYSA-N
MW227.26 g/mol
LogP0.47
Rot. Bonds3

About [2-(6-fluoro-3-pyridinyl)ethylidene-methyl-oxo-λ6-sulfanyl]cyanamide

[2-(6-fluoro-3-pyridinyl)ethylidene-methyl-oxo-λ6-sulfanyl]cyanamide (PubChem CID 123199921) has the molecular formula C9H10FN3OS and a molecular weight of 227.26 g/mol. Its IUPAC name is [2-(6-fluoro-3-pyridinyl)ethylidene-methyl-oxo-λ6-sulfanyl]cyanamide.

Molecular Properties

Compound Name[2-(6-fluoro-3-pyridinyl)ethylidene-methyl-oxo-λ6-sulfanyl]cyanamide
PubChem CID123199921
Molecular FormulaC9H10FN3OS
Molecular Weight227.26 g/mol
Exact Mass227.05
IUPAC Name[2-(6-fluoro-3-pyridinyl)ethylidene-methyl-oxo-λ6-sulfanyl]cyanamide
SMILESCS(=O)(=CCc1ccc(F)nc1)NC#N
InChIInChI=1S/C9H10FN3OS/c1-15(14,13-7-11)5-4-8-2-3-9(10)12-6-8/h2-3,5-6H,4H2,1H3,(H,13,14)
InChIKeyVWZYWINEDQYTRY-UHFFFAOYSA-N
XLogP0.47
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Ethionamide
CID 2761171
Sulfoxaflor
CID 16723172
Pyridine, 3-((methylthio)methyl)-
CID 3053474
2-Methylpyridine-4-carbothioamide
CID 3000562
[1-(6-Chloro-3-pyridinyl)ethyl-methyl-oxo-lambda6-sulfanylidene]cyanamide
CID 24779784
Methyl sulfoxaflor
CID 76313006
Ethionamide sulfoxide
CID 71316501
3-fluoro-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridine
CID 44271701
[Methyl-oxo-[2-[6-(trifluoromethyl)pyridin-3-yl]propan-2-yl]-lambda6-sulfanylidene]cyanamide
CID 76327436
1-phenyl-N-(pyridin-3-ylmethyl)methanesulfonamide
CID 743635
Pyridin-3-ylmethanesulfonamide
CID 33695611
Unii-VV9H2DV35Y
CID 46781516

Frequently Asked Questions

What is the IUPAC name of [2-(6-fluoro-3-pyridinyl)ethylidene-methyl-oxo-λ6-sulfanyl]cyanamide?
The IUPAC name of [2-(6-fluoro-3-pyridinyl)ethylidene-methyl-oxo-λ6-sulfanyl]cyanamide (CID 123199921) is [2-(6-fluoro-3-pyridinyl)ethylidene-methyl-oxo-λ6-sulfanyl]cyanamide.
What is the SMILES notation for [2-(6-fluoro-3-pyridinyl)ethylidene-methyl-oxo-λ6-sulfanyl]cyanamide?
The canonical SMILES for [2-(6-fluoro-3-pyridinyl)ethylidene-methyl-oxo-λ6-sulfanyl]cyanamide is CS(=O)(=CCc1ccc(F)nc1)NC#N.
What is the InChIKey of [2-(6-fluoro-3-pyridinyl)ethylidene-methyl-oxo-λ6-sulfanyl]cyanamide?
The InChIKey is VWZYWINEDQYTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FN3OS/c1-15(14,13-7-11)5-4-8-2-3-9(10)12-6-8/h2-3,5-6H,4H2,1H3,(H,13,14).
What are the key properties of [2-(6-fluoro-3-pyridinyl)ethylidene-methyl-oxo-λ6-sulfanyl]cyanamide?
[2-(6-fluoro-3-pyridinyl)ethylidene-methyl-oxo-λ6-sulfanyl]cyanamide has a molecular weight of 227.26 g/mol, XLogP of 0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-fluoro-3-pyridinyl)ethylidene-methyl-oxo-λ6-sulfanyl]cyanamide is sourced from PubChem (CID 123199921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).