1,3,9-trimethyl-8-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-purin-9-ium-2,6-dione

C16H16F3N4O2S+ — CID 78469014

IUPAC1,3,9-trimethyl-8-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-purin-9-ium-2,6-dione
SMILESCN1C(=O)C2N=C(SCc3cccc(C(F)(F)F)c3)[N+](C)=C2N(C)C1=O
InChIInChI=1S/C16H16F3N4O2S/c1-21-12-11(13(24)23(3)15(25)22(12)2)20-14(21)26-8-9-5-4-6-10(7-9)16(17,18)19/h4-7,11H,8H2,1-3H3/q+1
InChIKeyCCVHTCFDIHDBTK-UHFFFAOYSA-N
MW385.39 g/mol
LogP2.24
Rot. Bonds2

About 1,3,9-trimethyl-8-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-purin-9-ium-2,6-dione

1,3,9-trimethyl-8-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-purin-9-ium-2,6-dione (PubChem CID 78469014) has the molecular formula C16H16F3N4O2S+ and a molecular weight of 385.39 g/mol. Its IUPAC name is 1,3,9-trimethyl-8-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-purin-9-ium-2,6-dione.

Molecular Properties

Compound Name1,3,9-trimethyl-8-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-purin-9-ium-2,6-dione
PubChem CID78469014
Molecular FormulaC16H16F3N4O2S+
Molecular Weight385.39 g/mol
Exact Mass385.09
IUPAC Name1,3,9-trimethyl-8-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-purin-9-ium-2,6-dione
SMILESCN1C(=O)C2N=C(SCc3cccc(C(F)(F)F)c3)[N+](C)=C2N(C)C1=O
InChIInChI=1S/C16H16F3N4O2S/c1-21-12-11(13(24)23(3)15(25)22(12)2)20-14(21)26-8-9-5-4-6-10(7-9)16(17,18)19/h4-7,11H,8H2,1-3H3/q+1
InChIKeyCCVHTCFDIHDBTK-UHFFFAOYSA-N
XLogP2.24
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1,3,9-trimethyl-8-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5H-purin-9-ium-2,6-dione
CID 78469015
1,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione
CID 78482453
5-benzyl-3,6-dimethyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-4-one
CID 7419428
1,3,9-trimethyl-8-[[3-(trifluoromethyl)phenyl]methylsulfanyl]purine-2,6-dione
CID 7287653
3-methyl-6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
CID 134097269
3-cyclohexyl-4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 17303270
1-(3,5-dimethylphenyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrazin-2-one
CID 9153749
1-cyclopentyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]tetrazole
CID 52520611
3-tert-butyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 35975987
1-benzyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]tetrazole
CID 52529564
5,6-dimethyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 135732192
3-(2-methoxyethyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 2610767

Frequently Asked Questions

What is the IUPAC name of 1,3,9-trimethyl-8-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-purin-9-ium-2,6-dione?
The IUPAC name of 1,3,9-trimethyl-8-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-purin-9-ium-2,6-dione (CID 78469014) is 1,3,9-trimethyl-8-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-purin-9-ium-2,6-dione.
What is the SMILES notation for 1,3,9-trimethyl-8-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-purin-9-ium-2,6-dione?
The canonical SMILES for 1,3,9-trimethyl-8-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-purin-9-ium-2,6-dione is CN1C(=O)C2N=C(SCc3cccc(C(F)(F)F)c3)[N+](C)=C2N(C)C1=O.
What is the InChIKey of 1,3,9-trimethyl-8-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-purin-9-ium-2,6-dione?
The InChIKey is CCVHTCFDIHDBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N4O2S/c1-21-12-11(13(24)23(3)15(25)22(12)2)20-14(21)26-8-9-5-4-6-10(7-9)16(17,18)19/h4-7,11H,8H2,1-3H3/q+1.
What are the key properties of 1,3,9-trimethyl-8-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-purin-9-ium-2,6-dione?
1,3,9-trimethyl-8-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-purin-9-ium-2,6-dione has a molecular weight of 385.39 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,9-trimethyl-8-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-purin-9-ium-2,6-dione is sourced from PubChem (CID 78469014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).