1-[(4-chlorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-6-methylsulfanyl-1,3,5-triazine-2,4-dione

C18H15ClFN3O2S — CID 155808180

IUPAC1-[(4-chlorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-6-methylsulfanyl-1,3,5-triazine-2,4-dione
SMILESCSc1nc(=O)n(Cc2ccc(F)cc2)c(=O)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C18H15ClFN3O2S/c1-26-17-21-16(24)22(10-13-4-8-15(20)9-5-13)18(25)23(17)11-12-2-6-14(19)7-3-12/h2-9H,10-11H2,1H3
InChIKeyQPORAXYKZUHMOU-UHFFFAOYSA-N
MW391.86 g/mol
LogP3.02
Rot. Bonds5

About 1-[(4-chlorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-6-methylsulfanyl-1,3,5-triazine-2,4-dione

1-[(4-chlorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-6-methylsulfanyl-1,3,5-triazine-2,4-dione (PubChem CID 155808180) has the molecular formula C18H15ClFN3O2S and a molecular weight of 391.86 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-6-methylsulfanyl-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-6-methylsulfanyl-1,3,5-triazine-2,4-dione
PubChem CID155808180
Molecular FormulaC18H15ClFN3O2S
Molecular Weight391.86 g/mol
Exact Mass391.06
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-6-methylsulfanyl-1,3,5-triazine-2,4-dione
SMILESCSc1nc(=O)n(Cc2ccc(F)cc2)c(=O)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C18H15ClFN3O2S/c1-26-17-21-16(24)22(10-13-4-8-15(20)9-5-13)18(25)23(17)11-12-2-6-14(19)7-3-12/h2-9H,10-11H2,1H3
InChIKeyQPORAXYKZUHMOU-UHFFFAOYSA-N
XLogP3.02
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-6-methylsulfanyl-1,3,5-triazine-2,4-dione?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-6-methylsulfanyl-1,3,5-triazine-2,4-dione (CID 155808180) is 1-[(4-chlorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-6-methylsulfanyl-1,3,5-triazine-2,4-dione.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-6-methylsulfanyl-1,3,5-triazine-2,4-dione?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-6-methylsulfanyl-1,3,5-triazine-2,4-dione is CSc1nc(=O)n(Cc2ccc(F)cc2)c(=O)n1Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-6-methylsulfanyl-1,3,5-triazine-2,4-dione?
The InChIKey is QPORAXYKZUHMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN3O2S/c1-26-17-21-16(24)22(10-13-4-8-15(20)9-5-13)18(25)23(17)11-12-2-6-14(19)7-3-12/h2-9H,10-11H2,1H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-6-methylsulfanyl-1,3,5-triazine-2,4-dione?
1-[(4-chlorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-6-methylsulfanyl-1,3,5-triazine-2,4-dione has a molecular weight of 391.86 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-6-methylsulfanyl-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 155808180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).