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

C11H12FN3S — CID 135800633

IUPACN-ethyl-5-(4-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCC/N=C1/NN=C(c2ccc(F)cc2)CS1
InChIInChI=1S/C11H12FN3S/c1-2-13-11-15-14-10(7-16-11)8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3,(H,13,15)
InChIKeyJHLSHKRRSZNBJV-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.24
Rot. Bonds2

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

N-ethyl-5-(4-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135800633) has the molecular formula C11H12FN3S and a molecular weight of 237.30 g/mol. Its IUPAC name is N-ethyl-5-(4-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound NameN-ethyl-5-(4-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135800633
Molecular FormulaC11H12FN3S
Molecular Weight237.30 g/mol
Exact Mass237.07
IUPAC NameN-ethyl-5-(4-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCC/N=C1/NN=C(c2ccc(F)cc2)CS1
InChIInChI=1S/C11H12FN3S/c1-2-13-11-15-14-10(7-16-11)8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3,(H,13,15)
InChIKeyJHLSHKRRSZNBJV-UHFFFAOYSA-N
XLogP2.24
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.24
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-ethyl-5-(4-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of N-ethyl-5-(4-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135800633) is N-ethyl-5-(4-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for N-ethyl-5-(4-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for N-ethyl-5-(4-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is CC/N=C1/NN=C(c2ccc(F)cc2)CS1.
What is the InChIKey of N-ethyl-5-(4-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is JHLSHKRRSZNBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3S/c1-2-13-11-15-14-10(7-16-11)8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3,(H,13,15).
What are the key properties of N-ethyl-5-(4-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
N-ethyl-5-(4-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 237.30 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-(4-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135800633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).