2-[[4,6-bis(4-methylanilino)-1,3,5-triazin-2-yl]sulfanyl]-1-(4-fluorophenyl)ethanone

C25H22FN5OS — CID 21371638

IUPAC2-[[4,6-bis(4-methylanilino)-1,3,5-triazin-2-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
SMILESCc1ccc(Nc2nc(Nc3ccc(C)cc3)nc(SCC(=O)c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C25H22FN5OS/c1-16-3-11-20(12-4-16)27-23-29-24(28-21-13-5-17(2)6-14-21)31-25(30-23)33-15-22(32)18-7-9-19(26)10-8-18/h3-14H,15H2,1-2H3,(H2,27,28,29,30,31)
InChIKeyIERBJMGRHRKTCC-UHFFFAOYSA-N
MW459.55 g/mol
LogP6.09
Rot. Bonds8

About 2-[[4,6-bis(4-methylanilino)-1,3,5-triazin-2-yl]sulfanyl]-1-(4-fluorophenyl)ethanone

2-[[4,6-bis(4-methylanilino)-1,3,5-triazin-2-yl]sulfanyl]-1-(4-fluorophenyl)ethanone (PubChem CID 21371638) has the molecular formula C25H22FN5OS and a molecular weight of 459.55 g/mol. Its IUPAC name is 2-[[4,6-bis(4-methylanilino)-1,3,5-triazin-2-yl]sulfanyl]-1-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-[[4,6-bis(4-methylanilino)-1,3,5-triazin-2-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
PubChem CID21371638
Molecular FormulaC25H22FN5OS
Molecular Weight459.55 g/mol
Exact Mass459.15
IUPAC Name2-[[4,6-bis(4-methylanilino)-1,3,5-triazin-2-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
SMILESCc1ccc(Nc2nc(Nc3ccc(C)cc3)nc(SCC(=O)c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C25H22FN5OS/c1-16-3-11-20(12-4-16)27-23-29-24(28-21-13-5-17(2)6-14-21)31-25(30-23)33-15-22(32)18-7-9-19(26)10-8-18/h3-14H,15H2,1-2H3,(H2,27,28,29,30,31)
InChIKeyIERBJMGRHRKTCC-UHFFFAOYSA-N
XLogP6.09
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[4,6-bis(4-methylanilino)-1,3,5-triazin-2-yl]sulfanyl]-1-(4-fluorophenyl)ethanone with MolForge

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Related Compounds

4-fluoro-N-[4-[2-(4-methylphenyl)-2-oxoethyl]sulfanylphenyl]benzamide
CID 19629433
2-[[4,6-bis(4-methylanilino)-1,3,5-triazin-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 21371621
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 39606527
2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 1151096
1-[4-[[4-(3-methylanilino)-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-1-one
CID 143609419
N-[4-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]-4-methylbenzenesulfonamide
CID 1150517
N-[4-[[4-(4-acetamidoanilino)-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 159166665
4-chloro-N-(4-fluorophenyl)-6-(4-methylphenyl)sulfanyl-1,3,5-triazin-2-amine
CID 141495632
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
CID 7897833
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(4-fluorophenyl)methyl]benzamide
CID 108807948
1-(4-methylphenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethanone
CID 3962092
2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 21371554

Frequently Asked Questions

What is the IUPAC name of 2-[[4,6-bis(4-methylanilino)-1,3,5-triazin-2-yl]sulfanyl]-1-(4-fluorophenyl)ethanone?
The IUPAC name of 2-[[4,6-bis(4-methylanilino)-1,3,5-triazin-2-yl]sulfanyl]-1-(4-fluorophenyl)ethanone (CID 21371638) is 2-[[4,6-bis(4-methylanilino)-1,3,5-triazin-2-yl]sulfanyl]-1-(4-fluorophenyl)ethanone.
What is the SMILES notation for 2-[[4,6-bis(4-methylanilino)-1,3,5-triazin-2-yl]sulfanyl]-1-(4-fluorophenyl)ethanone?
The canonical SMILES for 2-[[4,6-bis(4-methylanilino)-1,3,5-triazin-2-yl]sulfanyl]-1-(4-fluorophenyl)ethanone is Cc1ccc(Nc2nc(Nc3ccc(C)cc3)nc(SCC(=O)c3ccc(F)cc3)n2)cc1.
What is the InChIKey of 2-[[4,6-bis(4-methylanilino)-1,3,5-triazin-2-yl]sulfanyl]-1-(4-fluorophenyl)ethanone?
The InChIKey is IERBJMGRHRKTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5OS/c1-16-3-11-20(12-4-16)27-23-29-24(28-21-13-5-17(2)6-14-21)31-25(30-23)33-15-22(32)18-7-9-19(26)10-8-18/h3-14H,15H2,1-2H3,(H2,27,28,29,30,31).
What are the key properties of 2-[[4,6-bis(4-methylanilino)-1,3,5-triazin-2-yl]sulfanyl]-1-(4-fluorophenyl)ethanone?
2-[[4,6-bis(4-methylanilino)-1,3,5-triazin-2-yl]sulfanyl]-1-(4-fluorophenyl)ethanone has a molecular weight of 459.55 g/mol, XLogP of 6.09, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,6-bis(4-methylanilino)-1,3,5-triazin-2-yl]sulfanyl]-1-(4-fluorophenyl)ethanone is sourced from PubChem (CID 21371638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).