1-(2-methoxyphenyl)-5-methyl-2-sulfanylidene-1,3-diazinan-4-one

C12H14N2O2S — CID 4600955

IUPAC1-(2-methoxyphenyl)-5-methyl-2-sulfanylidene-1,3-diazinan-4-one
SMILESCOc1ccccc1N1CC(C)C(=O)NC1=S
InChIInChI=1S/C12H14N2O2S/c1-8-7-14(12(17)13-11(8)15)9-5-3-4-6-10(9)16-2/h3-6,8H,7H2,1-2H3,(H,13,15,17)
InChIKeyOATPKXFBVODQMQ-UHFFFAOYSA-N
MW250.32 g/mol
LogP1.55
Rot. Bonds2

About 1-(2-methoxyphenyl)-5-methyl-2-sulfanylidene-1,3-diazinan-4-one

1-(2-methoxyphenyl)-5-methyl-2-sulfanylidene-1,3-diazinan-4-one (PubChem CID 4600955) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-5-methyl-2-sulfanylidene-1,3-diazinan-4-one.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-5-methyl-2-sulfanylidene-1,3-diazinan-4-one
PubChem CID4600955
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name1-(2-methoxyphenyl)-5-methyl-2-sulfanylidene-1,3-diazinan-4-one
SMILESCOc1ccccc1N1CC(C)C(=O)NC1=S
InChIInChI=1S/C12H14N2O2S/c1-8-7-14(12(17)13-11(8)15)9-5-3-4-6-10(9)16-2/h3-6,8H,7H2,1-2H3,(H,13,15,17)
InChIKeyOATPKXFBVODQMQ-UHFFFAOYSA-N
XLogP1.55
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-5-methyl-2-sulfanylidene-1,3-diazinan-4-one?
The IUPAC name of 1-(2-methoxyphenyl)-5-methyl-2-sulfanylidene-1,3-diazinan-4-one (CID 4600955) is 1-(2-methoxyphenyl)-5-methyl-2-sulfanylidene-1,3-diazinan-4-one.
What is the SMILES notation for 1-(2-methoxyphenyl)-5-methyl-2-sulfanylidene-1,3-diazinan-4-one?
The canonical SMILES for 1-(2-methoxyphenyl)-5-methyl-2-sulfanylidene-1,3-diazinan-4-one is COc1ccccc1N1CC(C)C(=O)NC1=S.
What is the InChIKey of 1-(2-methoxyphenyl)-5-methyl-2-sulfanylidene-1,3-diazinan-4-one?
The InChIKey is OATPKXFBVODQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-8-7-14(12(17)13-11(8)15)9-5-3-4-6-10(9)16-2/h3-6,8H,7H2,1-2H3,(H,13,15,17).
What are the key properties of 1-(2-methoxyphenyl)-5-methyl-2-sulfanylidene-1,3-diazinan-4-one?
1-(2-methoxyphenyl)-5-methyl-2-sulfanylidene-1,3-diazinan-4-one has a molecular weight of 250.32 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-5-methyl-2-sulfanylidene-1,3-diazinan-4-one is sourced from PubChem (CID 4600955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).