5-(4-fluorophenyl)-N-(2-methoxyethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

C12H14FN3OS — CID 135527991

IUPAC5-(4-fluorophenyl)-N-(2-methoxyethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCOCC/N=C1/NN=C(c2ccc(F)cc2)CS1
InChIInChI=1S/C12H14FN3OS/c1-17-7-6-14-12-16-15-11(8-18-12)9-2-4-10(13)5-3-9/h2-5H,6-8H2,1H3,(H,14,16)
InChIKeyTXXVFJSWGTVCJZ-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.87
Rot. Bonds4

About 5-(4-fluorophenyl)-N-(2-methoxyethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

5-(4-fluorophenyl)-N-(2-methoxyethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135527991) has the molecular formula C12H14FN3OS and a molecular weight of 267.33 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-N-(2-methoxyethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound Name5-(4-fluorophenyl)-N-(2-methoxyethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135527991
Molecular FormulaC12H14FN3OS
Molecular Weight267.33 g/mol
Exact Mass267.08
IUPAC Name5-(4-fluorophenyl)-N-(2-methoxyethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCOCC/N=C1/NN=C(c2ccc(F)cc2)CS1
InChIInChI=1S/C12H14FN3OS/c1-17-7-6-14-12-16-15-11(8-18-12)9-2-4-10(13)5-3-9/h2-5H,6-8H2,1H3,(H,14,16)
InChIKeyTXXVFJSWGTVCJZ-UHFFFAOYSA-N
XLogP1.87
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5-(4-fluorophenyl)-N-(2-methoxyethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine 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 5-(4-fluorophenyl)-N-(2-methoxyethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of 5-(4-fluorophenyl)-N-(2-methoxyethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135527991) is 5-(4-fluorophenyl)-N-(2-methoxyethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for 5-(4-fluorophenyl)-N-(2-methoxyethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for 5-(4-fluorophenyl)-N-(2-methoxyethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is COCC/N=C1/NN=C(c2ccc(F)cc2)CS1.
What is the InChIKey of 5-(4-fluorophenyl)-N-(2-methoxyethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is TXXVFJSWGTVCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3OS/c1-17-7-6-14-12-16-15-11(8-18-12)9-2-4-10(13)5-3-9/h2-5H,6-8H2,1H3,(H,14,16).
What are the key properties of 5-(4-fluorophenyl)-N-(2-methoxyethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
5-(4-fluorophenyl)-N-(2-methoxyethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 267.33 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-N-(2-methoxyethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135527991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).