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

C20H21FN6O3S — CID 71618136

IUPAC1-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]-3-methylurea
SMILESCNC(=O)N=S(C)(=O)Cc1cccc(Nc2ncnc(-c3ccc(F)cc3OC)n2)c1
InChIInChI=1S/C20H21FN6O3S/c1-22-20(28)27-31(3,29)11-13-5-4-6-15(9-13)25-19-24-12-23-18(26-19)16-8-7-14(21)10-17(16)30-2/h4-10,12H,11H2,1-3H3,(H,22,28)(H,23,24,25,26)
InChIKeyZNBYJYKSLRFMRF-UHFFFAOYSA-N
MW444.49 g/mol
LogP3.37
Rot. Bonds6

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

1-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]-3-methylurea (PubChem CID 71618136) has the molecular formula C20H21FN6O3S and a molecular weight of 444.49 g/mol. Its IUPAC name is 1-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]-3-methylurea.

Molecular Properties

Compound Name1-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]-3-methylurea
PubChem CID71618136
Molecular FormulaC20H21FN6O3S
Molecular Weight444.49 g/mol
Exact Mass444.14
IUPAC Name1-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]-3-methylurea
SMILESCNC(=O)N=S(C)(=O)Cc1cccc(Nc2ncnc(-c3ccc(F)cc3OC)n2)c1
InChIInChI=1S/C20H21FN6O3S/c1-22-20(28)27-31(3,29)11-13-5-4-6-15(9-13)25-19-24-12-23-18(26-19)16-8-7-14(21)10-17(16)30-2/h4-10,12H,11H2,1-3H3,(H,22,28)(H,23,24,25,26)
InChIKeyZNBYJYKSLRFMRF-UHFFFAOYSA-N
XLogP3.37
TPSA118.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]-2-methylpropanamide
CID 171638023
4-(4-fluoro-2-methoxyphenyl)-N-[3-(propan-2-ylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine
CID 66576515
N-[3-(tert-butylsulfonylmethyl)phenyl]-4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-amine
CID 66576431
N-[3-[(amino-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]-4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-amine
CID 163635741
[ethyl-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl]-oxo-λ6-sulfanylidene]cyanamide
CID 71617805
tert-butyl N-[4-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methylsulfonylamino]butyl]carbamate
CID 71609659
4-(4-fluoro-2-methoxyphenyl)-N-[3-fluoro-5-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine
CID 66576285
4-(4-fluoro-2-phenylmethoxyphenyl)-N-[3-[(methylsulfonimidoyl)methyl]phenyl]-1,3,5-triazin-2-amine
CID 71618282
4-(2-but-2-ynoxy-4-fluorophenyl)-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine
CID 66575734
4-[4-fluoro-2-(pyridin-4-ylmethoxy)phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine
CID 66576135
4-[4-fluoro-2-[1-(4-fluorophenyl)ethoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine
CID 77146837
4-[4-fluoro-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine
CID 66575973

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]-3-methylurea?
The IUPAC name of 1-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]-3-methylurea (CID 71618136) is 1-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]-3-methylurea.
What is the SMILES notation for 1-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]-3-methylurea?
The canonical SMILES for 1-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]-3-methylurea is CNC(=O)N=S(C)(=O)Cc1cccc(Nc2ncnc(-c3ccc(F)cc3OC)n2)c1.
What is the InChIKey of 1-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]-3-methylurea?
The InChIKey is ZNBYJYKSLRFMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O3S/c1-22-20(28)27-31(3,29)11-13-5-4-6-15(9-13)25-19-24-12-23-18(26-19)16-8-7-14(21)10-17(16)30-2/h4-10,12H,11H2,1-3H3,(H,22,28)(H,23,24,25,26).
What are the key properties of 1-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]-3-methylurea?
1-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]-3-methylurea has a molecular weight of 444.49 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]-3-methylurea is sourced from PubChem (CID 71618136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).