[1-[6-(1,1-difluoro-4-methoxyiminobutyl)-3-pyridinyl]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide

C14H18F2N4O2S — CID 122177268

IUPAC[1-[6-(1,1-difluoro-4-methoxyiminobutyl)-3-pyridinyl]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide
SMILESCON=CCCC(F)(F)c1ccc(C(C)S(C)(=O)=NC#N)cn1
InChIInChI=1S/C14H18F2N4O2S/c1-11(23(3,21)20-10-17)12-5-6-13(18-9-12)14(15,16)7-4-8-19-22-2/h5-6,8-9,11H,4,7H2,1-3H3
InChIKeyZEFPWRSXVTWVRD-UHFFFAOYSA-N
MW344.39 g/mol
LogP3.23
Rot. Bonds7

About [1-[6-(1,1-difluoro-4-methoxyiminobutyl)-3-pyridinyl]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide

[1-[6-(1,1-difluoro-4-methoxyiminobutyl)-3-pyridinyl]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide (PubChem CID 122177268) has the molecular formula C14H18F2N4O2S and a molecular weight of 344.39 g/mol. Its IUPAC name is [1-[6-(1,1-difluoro-4-methoxyiminobutyl)-3-pyridinyl]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide.

Molecular Properties

Compound Name[1-[6-(1,1-difluoro-4-methoxyiminobutyl)-3-pyridinyl]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide
PubChem CID122177268
Molecular FormulaC14H18F2N4O2S
Molecular Weight344.39 g/mol
Exact Mass344.11
IUPAC Name[1-[6-(1,1-difluoro-4-methoxyiminobutyl)-3-pyridinyl]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide
SMILESCON=CCCC(F)(F)c1ccc(C(C)S(C)(=O)=NC#N)cn1
InChIInChI=1S/C14H18F2N4O2S/c1-11(23(3,21)20-10-17)12-5-6-13(18-9-12)14(15,16)7-4-8-19-22-2/h5-6,8-9,11H,4,7H2,1-3H3
InChIKeyZEFPWRSXVTWVRD-UHFFFAOYSA-N
XLogP3.23
TPSA87.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_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 [1-[6-(1,1-difluoro-4-methoxyiminobutyl)-3-pyridinyl]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide?
The IUPAC name of [1-[6-(1,1-difluoro-4-methoxyiminobutyl)-3-pyridinyl]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide (CID 122177268) is [1-[6-(1,1-difluoro-4-methoxyiminobutyl)-3-pyridinyl]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide.
What is the SMILES notation for [1-[6-(1,1-difluoro-4-methoxyiminobutyl)-3-pyridinyl]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide?
The canonical SMILES for [1-[6-(1,1-difluoro-4-methoxyiminobutyl)-3-pyridinyl]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide is CON=CCCC(F)(F)c1ccc(C(C)S(C)(=O)=NC#N)cn1.
What is the InChIKey of [1-[6-(1,1-difluoro-4-methoxyiminobutyl)-3-pyridinyl]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide?
The InChIKey is ZEFPWRSXVTWVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N4O2S/c1-11(23(3,21)20-10-17)12-5-6-13(18-9-12)14(15,16)7-4-8-19-22-2/h5-6,8-9,11H,4,7H2,1-3H3.
What are the key properties of [1-[6-(1,1-difluoro-4-methoxyiminobutyl)-3-pyridinyl]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide?
[1-[6-(1,1-difluoro-4-methoxyiminobutyl)-3-pyridinyl]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide has a molecular weight of 344.39 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-(1,1-difluoro-4-methoxyiminobutyl)-3-pyridinyl]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide is sourced from PubChem (CID 122177268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).