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

C17H15F2N3S — CID 135463384

IUPAC5-(2,5-difluorophenyl)-N-(2,4-dimethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCc1ccc(/N=C2/NN=C(c3cc(F)ccc3F)CS2)c(C)c1
InChIInChI=1S/C17H15F2N3S/c1-10-3-6-15(11(2)7-10)20-17-22-21-16(9-23-17)13-8-12(18)4-5-14(13)19/h3-8H,9H2,1-2H3,(H,20,22)
InChIKeyVULNQESQMHTQHW-UHFFFAOYSA-N
MW331.39 g/mol
LogP4.31
Rot. Bonds2

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

5-(2,5-difluorophenyl)-N-(2,4-dimethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135463384) has the molecular formula C17H15F2N3S and a molecular weight of 331.39 g/mol. Its IUPAC name is 5-(2,5-difluorophenyl)-N-(2,4-dimethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound Name5-(2,5-difluorophenyl)-N-(2,4-dimethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135463384
Molecular FormulaC17H15F2N3S
Molecular Weight331.39 g/mol
Exact Mass331.10
IUPAC Name5-(2,5-difluorophenyl)-N-(2,4-dimethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCc1ccc(/N=C2/NN=C(c3cc(F)ccc3F)CS2)c(C)c1
InChIInChI=1S/C17H15F2N3S/c1-10-3-6-15(11(2)7-10)20-17-22-21-16(9-23-17)13-8-12(18)4-5-14(13)19/h3-8H,9H2,1-2H3,(H,20,22)
InChIKeyVULNQESQMHTQHW-UHFFFAOYSA-N
XLogP4.31
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 54.31
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-(2,5-difluorophenyl)-N-(2,4-dimethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of 5-(2,5-difluorophenyl)-N-(2,4-dimethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135463384) is 5-(2,5-difluorophenyl)-N-(2,4-dimethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for 5-(2,5-difluorophenyl)-N-(2,4-dimethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for 5-(2,5-difluorophenyl)-N-(2,4-dimethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is Cc1ccc(/N=C2/NN=C(c3cc(F)ccc3F)CS2)c(C)c1.
What is the InChIKey of 5-(2,5-difluorophenyl)-N-(2,4-dimethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is VULNQESQMHTQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N3S/c1-10-3-6-15(11(2)7-10)20-17-22-21-16(9-23-17)13-8-12(18)4-5-14(13)19/h3-8H,9H2,1-2H3,(H,20,22).
What are the key properties of 5-(2,5-difluorophenyl)-N-(2,4-dimethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
5-(2,5-difluorophenyl)-N-(2,4-dimethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 331.39 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-difluorophenyl)-N-(2,4-dimethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135463384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).