4-[(4-chlorophenyl)methylsulfanyl]-6-[(4-propan-2-ylphenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one

C20H20ClN3OS2 — CID 155517816

IUPAC4-[(4-chlorophenyl)methylsulfanyl]-6-[(4-propan-2-ylphenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one
SMILESCC(C)c1ccc(CSc2nc(SCc3ccc(Cl)cc3)nc(=O)[nH]2)cc1
InChIInChI=1S/C20H20ClN3OS2/c1-13(2)16-7-3-14(4-8-16)11-26-19-22-18(25)23-20(24-19)27-12-15-5-9-17(21)10-6-15/h3-10,13H,11-12H2,1-2H3,(H,22,23,24,25)
InChIKeyIFDARRAYWBAHJI-UHFFFAOYSA-N
MW417.99 g/mol
LogP5.53
Rot. Bonds7

About 4-[(4-chlorophenyl)methylsulfanyl]-6-[(4-propan-2-ylphenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one

4-[(4-chlorophenyl)methylsulfanyl]-6-[(4-propan-2-ylphenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one (PubChem CID 155517816) has the molecular formula C20H20ClN3OS2 and a molecular weight of 417.99 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methylsulfanyl]-6-[(4-propan-2-ylphenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methylsulfanyl]-6-[(4-propan-2-ylphenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one
PubChem CID155517816
Molecular FormulaC20H20ClN3OS2
Molecular Weight417.99 g/mol
Exact Mass417.07
IUPAC Name4-[(4-chlorophenyl)methylsulfanyl]-6-[(4-propan-2-ylphenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one
SMILESCC(C)c1ccc(CSc2nc(SCc3ccc(Cl)cc3)nc(=O)[nH]2)cc1
InChIInChI=1S/C20H20ClN3OS2/c1-13(2)16-7-3-14(4-8-16)11-26-19-22-18(25)23-20(24-19)27-12-15-5-9-17(21)10-6-15/h3-10,13H,11-12H2,1-2H3,(H,22,23,24,25)
InChIKeyIFDARRAYWBAHJI-UHFFFAOYSA-N
XLogP5.53
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.99
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methylsulfanyl]-6-[(4-propan-2-ylphenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one?
The IUPAC name of 4-[(4-chlorophenyl)methylsulfanyl]-6-[(4-propan-2-ylphenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one (CID 155517816) is 4-[(4-chlorophenyl)methylsulfanyl]-6-[(4-propan-2-ylphenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 4-[(4-chlorophenyl)methylsulfanyl]-6-[(4-propan-2-ylphenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one?
The canonical SMILES for 4-[(4-chlorophenyl)methylsulfanyl]-6-[(4-propan-2-ylphenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one is CC(C)c1ccc(CSc2nc(SCc3ccc(Cl)cc3)nc(=O)[nH]2)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)methylsulfanyl]-6-[(4-propan-2-ylphenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one?
The InChIKey is IFDARRAYWBAHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3OS2/c1-13(2)16-7-3-14(4-8-16)11-26-19-22-18(25)23-20(24-19)27-12-15-5-9-17(21)10-6-15/h3-10,13H,11-12H2,1-2H3,(H,22,23,24,25).
What are the key properties of 4-[(4-chlorophenyl)methylsulfanyl]-6-[(4-propan-2-ylphenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one?
4-[(4-chlorophenyl)methylsulfanyl]-6-[(4-propan-2-ylphenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one has a molecular weight of 417.99 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methylsulfanyl]-6-[(4-propan-2-ylphenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 155517816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).