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

C12H12FN3S — CID 135512228

IUPACN-cyclopropyl-5-(2-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESFc1ccccc1C1=NN/C(=N/C2CC2)SC1
InChIInChI=1S/C12H12FN3S/c13-10-4-2-1-3-9(10)11-7-17-12(16-15-11)14-8-5-6-8/h1-4,8H,5-7H2,(H,14,16)
InChIKeyOQLYFHMMZBFPPH-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.38
Rot. Bonds2

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

N-cyclopropyl-5-(2-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135512228) has the molecular formula C12H12FN3S and a molecular weight of 249.31 g/mol. Its IUPAC name is N-cyclopropyl-5-(2-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound NameN-cyclopropyl-5-(2-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135512228
Molecular FormulaC12H12FN3S
Molecular Weight249.31 g/mol
Exact Mass249.07
IUPAC NameN-cyclopropyl-5-(2-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESFc1ccccc1C1=NN/C(=N/C2CC2)SC1
InChIInChI=1S/C12H12FN3S/c13-10-4-2-1-3-9(10)11-7-17-12(16-15-11)14-8-5-6-8/h1-4,8H,5-7H2,(H,14,16)
InChIKeyOQLYFHMMZBFPPH-UHFFFAOYSA-N
XLogP2.38
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-5-(2-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of N-cyclopropyl-5-(2-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135512228) is N-cyclopropyl-5-(2-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for N-cyclopropyl-5-(2-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for N-cyclopropyl-5-(2-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is Fc1ccccc1C1=NN/C(=N/C2CC2)SC1.
What is the InChIKey of N-cyclopropyl-5-(2-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is OQLYFHMMZBFPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3S/c13-10-4-2-1-3-9(10)11-7-17-12(16-15-11)14-8-5-6-8/h1-4,8H,5-7H2,(H,14,16).
What are the key properties of N-cyclopropyl-5-(2-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
N-cyclopropyl-5-(2-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 249.31 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-5-(2-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135512228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).