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

C21H19FN6O2S — CID 71617809

IUPAC[cyclopropyl-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl]-oxo-λ6-sulfanylidene]cyanamide
SMILESCOc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(=O)(=NC#N)C3CC3)c2)n1
InChIInChI=1S/C21H19FN6O2S/c1-30-19-10-15(22)5-8-18(19)20-24-13-25-21(28-20)27-16-4-2-3-14(9-16)11-31(29,26-12-23)17-6-7-17/h2-5,8-10,13,17H,6-7,11H2,1H3,(H,24,25,27,28)
InChIKeyDAXGPJQWYKFPPW-UHFFFAOYSA-N
MW438.49 g/mol
LogP4.04
Rot. Bonds7

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

[cyclopropyl-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl]-oxo-λ6-sulfanylidene]cyanamide (PubChem CID 71617809) has the molecular formula C21H19FN6O2S and a molecular weight of 438.49 g/mol. Its IUPAC name is [cyclopropyl-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl]-oxo-λ6-sulfanylidene]cyanamide.

Molecular Properties

Compound Name[cyclopropyl-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl]-oxo-λ6-sulfanylidene]cyanamide
PubChem CID71617809
Molecular FormulaC21H19FN6O2S
Molecular Weight438.49 g/mol
Exact Mass438.13
IUPAC Name[cyclopropyl-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl]-oxo-λ6-sulfanylidene]cyanamide
SMILESCOc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(=O)(=NC#N)C3CC3)c2)n1
InChIInChI=1S/C21H19FN6O2S/c1-30-19-10-15(22)5-8-18(19)20-24-13-25-21(28-20)27-16-4-2-3-14(9-16)11-31(29,26-12-23)17-6-7-17/h2-5,8-10,13,17H,6-7,11H2,1H3,(H,24,25,27,28)
InChIKeyDAXGPJQWYKFPPW-UHFFFAOYSA-N
XLogP4.04
TPSA113.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 54.04
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 [cyclopropyl-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl]-oxo-λ6-sulfanylidene]cyanamide?
The IUPAC name of [cyclopropyl-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl]-oxo-λ6-sulfanylidene]cyanamide (CID 71617809) is [cyclopropyl-[[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 [cyclopropyl-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl]-oxo-λ6-sulfanylidene]cyanamide?
The canonical SMILES for [cyclopropyl-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl]-oxo-λ6-sulfanylidene]cyanamide is COc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(=O)(=NC#N)C3CC3)c2)n1.
What is the InChIKey of [cyclopropyl-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl]-oxo-λ6-sulfanylidene]cyanamide?
The InChIKey is DAXGPJQWYKFPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O2S/c1-30-19-10-15(22)5-8-18(19)20-24-13-25-21(28-20)27-16-4-2-3-14(9-16)11-31(29,26-12-23)17-6-7-17/h2-5,8-10,13,17H,6-7,11H2,1H3,(H,24,25,27,28).
What are the key properties of [cyclopropyl-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl]-oxo-λ6-sulfanylidene]cyanamide?
[cyclopropyl-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl]-oxo-λ6-sulfanylidene]cyanamide has a molecular weight of 438.49 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [cyclopropyl-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl]-oxo-λ6-sulfanylidene]cyanamide is sourced from PubChem (CID 71617809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).