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

C17H16FN3S — CID 135672874

IUPAC5-(4-ethylphenyl)-N-(4-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCCc1ccc(C2=NN/C(=N/c3ccc(F)cc3)SC2)cc1
InChIInChI=1S/C17H16FN3S/c1-2-12-3-5-13(6-4-12)16-11-22-17(21-20-16)19-15-9-7-14(18)8-10-15/h3-10H,2,11H2,1H3,(H,19,21)
InChIKeyCWGJATPDDNWOAH-UHFFFAOYSA-N
MW313.40 g/mol
LogP4.12
Rot. Bonds3

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

5-(4-ethylphenyl)-N-(4-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135672874) has the molecular formula C17H16FN3S and a molecular weight of 313.40 g/mol. Its IUPAC name is 5-(4-ethylphenyl)-N-(4-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound Name5-(4-ethylphenyl)-N-(4-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135672874
Molecular FormulaC17H16FN3S
Molecular Weight313.40 g/mol
Exact Mass313.10
IUPAC Name5-(4-ethylphenyl)-N-(4-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCCc1ccc(C2=NN/C(=N/c3ccc(F)cc3)SC2)cc1
InChIInChI=1S/C17H16FN3S/c1-2-12-3-5-13(6-4-12)16-11-22-17(21-20-16)19-15-9-7-14(18)8-10-15/h3-10H,2,11H2,1H3,(H,19,21)
InChIKeyCWGJATPDDNWOAH-UHFFFAOYSA-N
XLogP4.12
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 54.12
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 5-(4-ethylphenyl)-N-(4-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of 5-(4-ethylphenyl)-N-(4-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135672874) is 5-(4-ethylphenyl)-N-(4-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for 5-(4-ethylphenyl)-N-(4-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for 5-(4-ethylphenyl)-N-(4-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is CCc1ccc(C2=NN/C(=N/c3ccc(F)cc3)SC2)cc1.
What is the InChIKey of 5-(4-ethylphenyl)-N-(4-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is CWGJATPDDNWOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3S/c1-2-12-3-5-13(6-4-12)16-11-22-17(21-20-16)19-15-9-7-14(18)8-10-15/h3-10H,2,11H2,1H3,(H,19,21).
What are the key properties of 5-(4-ethylphenyl)-N-(4-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
5-(4-ethylphenyl)-N-(4-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 313.40 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethylphenyl)-N-(4-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135672874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).