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

C16H13F2N3S — CID 135512250

IUPACN-benzyl-5-(3,4-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESFc1ccc(C2=NN/C(=N/Cc3ccccc3)SC2)cc1F
InChIInChI=1S/C16H13F2N3S/c17-13-7-6-12(8-14(13)18)15-10-22-16(21-20-15)19-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,19,21)
InChIKeyBQZUCAQFVDXSFX-UHFFFAOYSA-N
MW317.36 g/mol
LogP3.56
Rot. Bonds3

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

N-benzyl-5-(3,4-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135512250) has the molecular formula C16H13F2N3S and a molecular weight of 317.36 g/mol. Its IUPAC name is N-benzyl-5-(3,4-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound NameN-benzyl-5-(3,4-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135512250
Molecular FormulaC16H13F2N3S
Molecular Weight317.36 g/mol
Exact Mass317.08
IUPAC NameN-benzyl-5-(3,4-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESFc1ccc(C2=NN/C(=N/Cc3ccccc3)SC2)cc1F
InChIInChI=1S/C16H13F2N3S/c17-13-7-6-12(8-14(13)18)15-10-22-16(21-20-15)19-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,19,21)
InChIKeyBQZUCAQFVDXSFX-UHFFFAOYSA-N
XLogP3.56
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-(3,4-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of N-benzyl-5-(3,4-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135512250) is N-benzyl-5-(3,4-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for N-benzyl-5-(3,4-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for N-benzyl-5-(3,4-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is Fc1ccc(C2=NN/C(=N/Cc3ccccc3)SC2)cc1F.
What is the InChIKey of N-benzyl-5-(3,4-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is BQZUCAQFVDXSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3S/c17-13-7-6-12(8-14(13)18)15-10-22-16(21-20-15)19-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,19,21).
What are the key properties of N-benzyl-5-(3,4-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
N-benzyl-5-(3,4-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 317.36 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-(3,4-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135512250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).