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

C15H10F2N4O2S — CID 135672943

IUPAC5-(3,4-difluorophenyl)-N-(2-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESO=[N+]([O-])c1ccccc1/N=C1/NN=C(c2ccc(F)c(F)c2)CS1
InChIInChI=1S/C15H10F2N4O2S/c16-10-6-5-9(7-11(10)17)13-8-24-15(20-19-13)18-12-3-1-2-4-14(12)21(22)23/h1-7H,8H2,(H,18,20)
InChIKeyVGWNCWYCDHZHSM-UHFFFAOYSA-N
MW348.33 g/mol
LogP3.60
Rot. Bonds3

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

5-(3,4-difluorophenyl)-N-(2-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135672943) has the molecular formula C15H10F2N4O2S and a molecular weight of 348.33 g/mol. Its IUPAC name is 5-(3,4-difluorophenyl)-N-(2-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound Name5-(3,4-difluorophenyl)-N-(2-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135672943
Molecular FormulaC15H10F2N4O2S
Molecular Weight348.33 g/mol
Exact Mass348.05
IUPAC Name5-(3,4-difluorophenyl)-N-(2-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESO=[N+]([O-])c1ccccc1/N=C1/NN=C(c2ccc(F)c(F)c2)CS1
InChIInChI=1S/C15H10F2N4O2S/c16-10-6-5-9(7-11(10)17)13-8-24-15(20-19-13)18-12-3-1-2-4-14(12)21(22)23/h1-7H,8H2,(H,18,20)
InChIKeyVGWNCWYCDHZHSM-UHFFFAOYSA-N
XLogP3.60
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-difluorophenyl)-N-(2-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of 5-(3,4-difluorophenyl)-N-(2-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135672943) is 5-(3,4-difluorophenyl)-N-(2-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for 5-(3,4-difluorophenyl)-N-(2-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for 5-(3,4-difluorophenyl)-N-(2-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is O=[N+]([O-])c1ccccc1/N=C1/NN=C(c2ccc(F)c(F)c2)CS1.
What is the InChIKey of 5-(3,4-difluorophenyl)-N-(2-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is VGWNCWYCDHZHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F2N4O2S/c16-10-6-5-9(7-11(10)17)13-8-24-15(20-19-13)18-12-3-1-2-4-14(12)21(22)23/h1-7H,8H2,(H,18,20).
What are the key properties of 5-(3,4-difluorophenyl)-N-(2-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
5-(3,4-difluorophenyl)-N-(2-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 348.33 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-difluorophenyl)-N-(2-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135672943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).