1-ethyl-3-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinan-4-one

C12H13FN2OS — CID 11149424

IUPAC1-ethyl-3-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinan-4-one
SMILESCCN1CCC(=O)N(c2ccccc2F)C1=S
InChIInChI=1S/C12H13FN2OS/c1-2-14-8-7-11(16)15(12(14)17)10-6-4-3-5-9(10)13/h3-6H,2,7-8H2,1H3
InChIKeyCPCLRQUISXBGBJ-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.17
Rot. Bonds2

About 1-ethyl-3-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinan-4-one

1-ethyl-3-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinan-4-one (PubChem CID 11149424) has the molecular formula C12H13FN2OS and a molecular weight of 252.31 g/mol. Its IUPAC name is 1-ethyl-3-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinan-4-one.

Molecular Properties

Compound Name1-ethyl-3-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinan-4-one
PubChem CID11149424
Molecular FormulaC12H13FN2OS
Molecular Weight252.31 g/mol
Exact Mass252.07
IUPAC Name1-ethyl-3-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinan-4-one
SMILESCCN1CCC(=O)N(c2ccccc2F)C1=S
InChIInChI=1S/C12H13FN2OS/c1-2-14-8-7-11(16)15(12(14)17)10-6-4-3-5-9(10)13/h3-6H,2,7-8H2,1H3
InChIKeyCPCLRQUISXBGBJ-UHFFFAOYSA-N
XLogP2.17
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-ethyl-3-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinan-4-one?
The IUPAC name of 1-ethyl-3-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinan-4-one (CID 11149424) is 1-ethyl-3-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinan-4-one.
What is the SMILES notation for 1-ethyl-3-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinan-4-one?
The canonical SMILES for 1-ethyl-3-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinan-4-one is CCN1CCC(=O)N(c2ccccc2F)C1=S.
What is the InChIKey of 1-ethyl-3-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinan-4-one?
The InChIKey is CPCLRQUISXBGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2OS/c1-2-14-8-7-11(16)15(12(14)17)10-6-4-3-5-9(10)13/h3-6H,2,7-8H2,1H3.
What are the key properties of 1-ethyl-3-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinan-4-one?
1-ethyl-3-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinan-4-one has a molecular weight of 252.31 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinan-4-one is sourced from PubChem (CID 11149424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).