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

C16H14FN3S — CID 135482423

IUPACN-(4-fluorophenyl)-5-(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCc1ccc(C2=NN/C(=N/c3ccc(F)cc3)SC2)cc1
InChIInChI=1S/C16H14FN3S/c1-11-2-4-12(5-3-11)15-10-21-16(20-19-15)18-14-8-6-13(17)7-9-14/h2-9H,10H2,1H3,(H,18,20)
InChIKeyYAIWJNKNIDSWCJ-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.86
Rot. Bonds2

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

N-(4-fluorophenyl)-5-(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135482423) has the molecular formula C16H14FN3S and a molecular weight of 299.37 g/mol. Its IUPAC name is N-(4-fluorophenyl)-5-(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound NameN-(4-fluorophenyl)-5-(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135482423
Molecular FormulaC16H14FN3S
Molecular Weight299.37 g/mol
Exact Mass299.09
IUPAC NameN-(4-fluorophenyl)-5-(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCc1ccc(C2=NN/C(=N/c3ccc(F)cc3)SC2)cc1
InChIInChI=1S/C16H14FN3S/c1-11-2-4-12(5-3-11)15-10-21-16(20-19-15)18-14-8-6-13(17)7-9-14/h2-9H,10H2,1H3,(H,18,20)
InChIKeyYAIWJNKNIDSWCJ-UHFFFAOYSA-N
XLogP3.86
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_L(1)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-5-(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of N-(4-fluorophenyl)-5-(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135482423) is N-(4-fluorophenyl)-5-(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for N-(4-fluorophenyl)-5-(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for N-(4-fluorophenyl)-5-(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is Cc1ccc(C2=NN/C(=N/c3ccc(F)cc3)SC2)cc1.
What is the InChIKey of N-(4-fluorophenyl)-5-(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is YAIWJNKNIDSWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3S/c1-11-2-4-12(5-3-11)15-10-21-16(20-19-15)18-14-8-6-13(17)7-9-14/h2-9H,10H2,1H3,(H,18,20).
What are the key properties of N-(4-fluorophenyl)-5-(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
N-(4-fluorophenyl)-5-(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 299.37 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-5-(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135482423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).