4-[(2-fluorophenyl)methylsulfanyl]-5-methyl-1,3-diazinan-2-one

C12H15FN2OS — CID 73330113

IUPAC4-[(2-fluorophenyl)methylsulfanyl]-5-methyl-1,3-diazinan-2-one
SMILESCC1CNC(=O)NC1SCc1ccccc1F
InChIInChI=1S/C12H15FN2OS/c1-8-6-14-12(16)15-11(8)17-7-9-4-2-3-5-10(9)13/h2-5,8,11H,6-7H2,1H3,(H2,14,15,16)
InChIKeyIFRONVPEQYMJCK-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.33
Rot. Bonds3

About 4-[(2-fluorophenyl)methylsulfanyl]-5-methyl-1,3-diazinan-2-one

4-[(2-fluorophenyl)methylsulfanyl]-5-methyl-1,3-diazinan-2-one (PubChem CID 73330113) has the molecular formula C12H15FN2OS and a molecular weight of 254.33 g/mol. Its IUPAC name is 4-[(2-fluorophenyl)methylsulfanyl]-5-methyl-1,3-diazinan-2-one.

Molecular Properties

Compound Name4-[(2-fluorophenyl)methylsulfanyl]-5-methyl-1,3-diazinan-2-one
PubChem CID73330113
Molecular FormulaC12H15FN2OS
Molecular Weight254.33 g/mol
Exact Mass254.09
IUPAC Name4-[(2-fluorophenyl)methylsulfanyl]-5-methyl-1,3-diazinan-2-one
SMILESCC1CNC(=O)NC1SCc1ccccc1F
InChIInChI=1S/C12H15FN2OS/c1-8-6-14-12(16)15-11(8)17-7-9-4-2-3-5-10(9)13/h2-5,8,11H,6-7H2,1H3,(H2,14,15,16)
InChIKeyIFRONVPEQYMJCK-UHFFFAOYSA-N
XLogP2.33
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluorophenyl)methylsulfanyl]-5-methyl-1,3-diazinan-2-one?
The IUPAC name of 4-[(2-fluorophenyl)methylsulfanyl]-5-methyl-1,3-diazinan-2-one (CID 73330113) is 4-[(2-fluorophenyl)methylsulfanyl]-5-methyl-1,3-diazinan-2-one.
What is the SMILES notation for 4-[(2-fluorophenyl)methylsulfanyl]-5-methyl-1,3-diazinan-2-one?
The canonical SMILES for 4-[(2-fluorophenyl)methylsulfanyl]-5-methyl-1,3-diazinan-2-one is CC1CNC(=O)NC1SCc1ccccc1F.
What is the InChIKey of 4-[(2-fluorophenyl)methylsulfanyl]-5-methyl-1,3-diazinan-2-one?
The InChIKey is IFRONVPEQYMJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2OS/c1-8-6-14-12(16)15-11(8)17-7-9-4-2-3-5-10(9)13/h2-5,8,11H,6-7H2,1H3,(H2,14,15,16).
What are the key properties of 4-[(2-fluorophenyl)methylsulfanyl]-5-methyl-1,3-diazinan-2-one?
4-[(2-fluorophenyl)methylsulfanyl]-5-methyl-1,3-diazinan-2-one has a molecular weight of 254.33 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluorophenyl)methylsulfanyl]-5-methyl-1,3-diazinan-2-one is sourced from PubChem (CID 73330113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).