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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Related Compounds

5-[(4-methoxyphenyl)methylsulfanyl]-1,3-diazinane-2-thione
CID 54089668
4-[(4-methoxyphenyl)methylsulfanyl]pyrazolidine
CID 10242740
5-[(4-methoxyphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine
CID 154447826
3-[(4-methoxyphenyl)methylsulfanyl]-8-azabicyclo[3.2.1]octane;hydrochloride
CID 68674287
(2S,4S)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-2-carboxamide;hydrochloride
CID 67585336
5-[(4-methoxyphenyl)methylsulfanyl]-N-pyridin-4-yl-1,4,5,6-tetrahydropyrimidin-2-amine
CID 54490200
dimethyl sulfate;5-[(4-methoxyphenyl)methylsulfanyl]-1,3-dimethyl-1,3-diazinan-2-one
CID 158059866
6-[(4-methoxyphenyl)methylsulfanyl]-3,4-dihydro-2H-1,2,4-triazin-5-one
CID 141454248
3-[(4-methoxyphenyl)methylsulfanylmethyl]azetidine
CID 66289089
(4R,5R,6S)-5-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-6-phenyl-1,3-diazinan-2-one
CID 24755297
5-[(4-methoxyphenyl)methylsulfanyl]-1-methyl-5,6-dihydro-4H-pyrimidin-2-amine
CID 54570242
4-[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]sulfanyl-5-methyl-1,3-diazinan-2-one
CID 171647067

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).