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

C12H16N2O2S — CID 13332723

IUPAC5-[(4-methoxyphenyl)methylsulfanyl]-1,3-diazinan-2-one
SMILESCOc1ccc(CSC2CNC(=O)NC2)cc1
InChIInChI=1S/C12H16N2O2S/c1-16-10-4-2-9(3-5-10)8-17-11-6-13-12(15)14-7-11/h2-5,11H,6-8H2,1H3,(H2,13,14,15)
InChIKeyOOMKCYYHXJZIHR-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.61
Rot. Bonds4

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

5-[(4-methoxyphenyl)methylsulfanyl]-1,3-diazinan-2-one (PubChem CID 13332723) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 5-[(4-methoxyphenyl)methylsulfanyl]-1,3-diazinan-2-one.

Molecular Properties

Compound Name5-[(4-methoxyphenyl)methylsulfanyl]-1,3-diazinan-2-one
PubChem CID13332723
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name5-[(4-methoxyphenyl)methylsulfanyl]-1,3-diazinan-2-one
SMILESCOc1ccc(CSC2CNC(=O)NC2)cc1
InChIInChI=1S/C12H16N2O2S/c1-16-10-4-2-9(3-5-10)8-17-11-6-13-12(15)14-7-11/h2-5,11H,6-8H2,1H3,(H2,13,14,15)
InChIKeyOOMKCYYHXJZIHR-UHFFFAOYSA-N
XLogP1.61
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyphenyl)methylsulfanyl]-1,3-diazinan-2-one?
The IUPAC name of 5-[(4-methoxyphenyl)methylsulfanyl]-1,3-diazinan-2-one (CID 13332723) is 5-[(4-methoxyphenyl)methylsulfanyl]-1,3-diazinan-2-one.
What is the SMILES notation for 5-[(4-methoxyphenyl)methylsulfanyl]-1,3-diazinan-2-one?
The canonical SMILES for 5-[(4-methoxyphenyl)methylsulfanyl]-1,3-diazinan-2-one is COc1ccc(CSC2CNC(=O)NC2)cc1.
What is the InChIKey of 5-[(4-methoxyphenyl)methylsulfanyl]-1,3-diazinan-2-one?
The InChIKey is OOMKCYYHXJZIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-16-10-4-2-9(3-5-10)8-17-11-6-13-12(15)14-7-11/h2-5,11H,6-8H2,1H3,(H2,13,14,15).
What are the key properties of 5-[(4-methoxyphenyl)methylsulfanyl]-1,3-diazinan-2-one?
5-[(4-methoxyphenyl)methylsulfanyl]-1,3-diazinan-2-one has a molecular weight of 252.34 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyphenyl)methylsulfanyl]-1,3-diazinan-2-one is sourced from PubChem (CID 13332723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).