[ethyl-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl]-oxo-λ6-sulfanylidene]cyanamide

C20H19FN6O2S — CID 71617805

IUPAC[ethyl-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl]-oxo-λ6-sulfanylidene]cyanamide
SMILESCCS(=O)(Cc1cccc(Nc2ncnc(-c3ccc(F)cc3OC)n2)c1)=NC#N
InChIInChI=1S/C20H19FN6O2S/c1-3-30(28,25-12-22)11-14-5-4-6-16(9-14)26-20-24-13-23-19(27-20)17-8-7-15(21)10-18(17)29-2/h4-10,13H,3,11H2,1-2H3,(H,23,24,26,27)
InChIKeyLYDJRRHXAUQPTD-UHFFFAOYSA-N
MW426.48 g/mol
LogP3.90
Rot. Bonds7

About [ethyl-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl]-oxo-λ6-sulfanylidene]cyanamide

[ethyl-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl]-oxo-λ6-sulfanylidene]cyanamide (PubChem CID 71617805) has the molecular formula C20H19FN6O2S and a molecular weight of 426.48 g/mol. Its IUPAC name is [ethyl-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl]-oxo-λ6-sulfanylidene]cyanamide.

Molecular Properties

Compound Name[ethyl-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl]-oxo-λ6-sulfanylidene]cyanamide
PubChem CID71617805
Molecular FormulaC20H19FN6O2S
Molecular Weight426.48 g/mol
Exact Mass426.13
IUPAC Name[ethyl-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl]-oxo-λ6-sulfanylidene]cyanamide
SMILESCCS(=O)(Cc1cccc(Nc2ncnc(-c3ccc(F)cc3OC)n2)c1)=NC#N
InChIInChI=1S/C20H19FN6O2S/c1-3-30(28,25-12-22)11-14-5-4-6-16(9-14)26-20-24-13-23-19(27-20)17-8-7-15(21)10-18(17)29-2/h4-10,13H,3,11H2,1-2H3,(H,23,24,26,27)
InChIKeyLYDJRRHXAUQPTD-UHFFFAOYSA-N
XLogP3.90
TPSA113.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [ethyl-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl]-oxo-λ6-sulfanylidene]cyanamide?
The IUPAC name of [ethyl-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl]-oxo-λ6-sulfanylidene]cyanamide (CID 71617805) is [ethyl-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl]-oxo-λ6-sulfanylidene]cyanamide.
What is the SMILES notation for [ethyl-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl]-oxo-λ6-sulfanylidene]cyanamide?
The canonical SMILES for [ethyl-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl]-oxo-λ6-sulfanylidene]cyanamide is CCS(=O)(Cc1cccc(Nc2ncnc(-c3ccc(F)cc3OC)n2)c1)=NC#N.
What is the InChIKey of [ethyl-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl]-oxo-λ6-sulfanylidene]cyanamide?
The InChIKey is LYDJRRHXAUQPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6O2S/c1-3-30(28,25-12-22)11-14-5-4-6-16(9-14)26-20-24-13-23-19(27-20)17-8-7-15(21)10-18(17)29-2/h4-10,13H,3,11H2,1-2H3,(H,23,24,26,27).
What are the key properties of [ethyl-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl]-oxo-λ6-sulfanylidene]cyanamide?
[ethyl-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl]-oxo-λ6-sulfanylidene]cyanamide has a molecular weight of 426.48 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [ethyl-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl]-oxo-λ6-sulfanylidene]cyanamide is sourced from PubChem (CID 71617805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).