5-(3,4-dichlorophenyl)-N-(2,4-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

C15H9Cl2F2N3S — CID 135774952

IUPAC5-(3,4-dichlorophenyl)-N-(2,4-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESFc1ccc(/N=C2/NN=C(c3ccc(Cl)c(Cl)c3)CS2)c(F)c1
InChIInChI=1S/C15H9Cl2F2N3S/c16-10-3-1-8(5-11(10)17)14-7-23-15(22-21-14)20-13-4-2-9(18)6-12(13)19/h1-6H,7H2,(H,20,22)
InChIKeyOPOZUCBCJGGGCW-UHFFFAOYSA-N
MW372.23 g/mol
LogP5.00
Rot. Bonds2

About 5-(3,4-dichlorophenyl)-N-(2,4-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

5-(3,4-dichlorophenyl)-N-(2,4-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135774952) has the molecular formula C15H9Cl2F2N3S and a molecular weight of 372.23 g/mol. Its IUPAC name is 5-(3,4-dichlorophenyl)-N-(2,4-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound Name5-(3,4-dichlorophenyl)-N-(2,4-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135774952
Molecular FormulaC15H9Cl2F2N3S
Molecular Weight372.23 g/mol
Exact Mass370.99
IUPAC Name5-(3,4-dichlorophenyl)-N-(2,4-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESFc1ccc(/N=C2/NN=C(c3ccc(Cl)c(Cl)c3)CS2)c(F)c1
InChIInChI=1S/C15H9Cl2F2N3S/c16-10-3-1-8(5-11(10)17)14-7-23-15(22-21-14)20-13-4-2-9(18)6-12(13)19/h1-6H,7H2,(H,20,22)
InChIKeyOPOZUCBCJGGGCW-UHFFFAOYSA-N
XLogP5.00
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.23
LogP ≤ 55.00
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-(3,4-dichlorophenyl)-N-(2,4-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of 5-(3,4-dichlorophenyl)-N-(2,4-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135774952) is 5-(3,4-dichlorophenyl)-N-(2,4-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for 5-(3,4-dichlorophenyl)-N-(2,4-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for 5-(3,4-dichlorophenyl)-N-(2,4-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is Fc1ccc(/N=C2/NN=C(c3ccc(Cl)c(Cl)c3)CS2)c(F)c1.
What is the InChIKey of 5-(3,4-dichlorophenyl)-N-(2,4-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is OPOZUCBCJGGGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2F2N3S/c16-10-3-1-8(5-11(10)17)14-7-23-15(22-21-14)20-13-4-2-9(18)6-12(13)19/h1-6H,7H2,(H,20,22).
What are the key properties of 5-(3,4-dichlorophenyl)-N-(2,4-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
5-(3,4-dichlorophenyl)-N-(2,4-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 372.23 g/mol, XLogP of 5.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dichlorophenyl)-N-(2,4-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135774952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).