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

C11H11FN2OS — CID 5162599

IUPAC3-(4-fluorophenyl)-5-methyl-2-sulfanylidene-1,3-diazinan-4-one
SMILESCC1CNC(=S)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C11H11FN2OS/c1-7-6-13-11(16)14(10(7)15)9-4-2-8(12)3-5-9/h2-5,7H,6H2,1H3,(H,13,16)
InChIKeyCZLHYVBZPPCAAH-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.68
Rot. Bonds1

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

3-(4-fluorophenyl)-5-methyl-2-sulfanylidene-1,3-diazinan-4-one (PubChem CID 5162599) has the molecular formula C11H11FN2OS and a molecular weight of 238.29 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-methyl-2-sulfanylidene-1,3-diazinan-4-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-methyl-2-sulfanylidene-1,3-diazinan-4-one
PubChem CID5162599
Molecular FormulaC11H11FN2OS
Molecular Weight238.29 g/mol
Exact Mass238.06
IUPAC Name3-(4-fluorophenyl)-5-methyl-2-sulfanylidene-1,3-diazinan-4-one
SMILESCC1CNC(=S)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C11H11FN2OS/c1-7-6-13-11(16)14(10(7)15)9-4-2-8(12)3-5-9/h2-5,7H,6H2,1H3,(H,13,16)
InChIKeyCZLHYVBZPPCAAH-UHFFFAOYSA-N
XLogP1.68
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(4-fluorophenyl)-5-methyl-2-sulfanylidene-1,3-diazinan-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-5-methyl-2-sulfanylidene-1,3-diazinan-4-one?
The IUPAC name of 3-(4-fluorophenyl)-5-methyl-2-sulfanylidene-1,3-diazinan-4-one (CID 5162599) is 3-(4-fluorophenyl)-5-methyl-2-sulfanylidene-1,3-diazinan-4-one.
What is the SMILES notation for 3-(4-fluorophenyl)-5-methyl-2-sulfanylidene-1,3-diazinan-4-one?
The canonical SMILES for 3-(4-fluorophenyl)-5-methyl-2-sulfanylidene-1,3-diazinan-4-one is CC1CNC(=S)N(c2ccc(F)cc2)C1=O.
What is the InChIKey of 3-(4-fluorophenyl)-5-methyl-2-sulfanylidene-1,3-diazinan-4-one?
The InChIKey is CZLHYVBZPPCAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2OS/c1-7-6-13-11(16)14(10(7)15)9-4-2-8(12)3-5-9/h2-5,7H,6H2,1H3,(H,13,16).
What are the key properties of 3-(4-fluorophenyl)-5-methyl-2-sulfanylidene-1,3-diazinan-4-one?
3-(4-fluorophenyl)-5-methyl-2-sulfanylidene-1,3-diazinan-4-one has a molecular weight of 238.29 g/mol, XLogP of 1.68, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5-methyl-2-sulfanylidene-1,3-diazinan-4-one is sourced from PubChem (CID 5162599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).