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

C17H12FN3OS — CID 135529249

IUPAC5-(1-benzofuran-2-yl)-N-(4-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESFc1ccc(/N=C2/NN=C(c3cc4ccccc4o3)CS2)cc1
InChIInChI=1S/C17H12FN3OS/c18-12-5-7-13(8-6-12)19-17-21-20-14(10-23-17)16-9-11-3-1-2-4-15(11)22-16/h1-9H,10H2,(H,19,21)
InChIKeyMVGOGOOXLJWVHB-UHFFFAOYSA-N
MW325.37 g/mol
LogP4.30
Rot. Bonds2

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

5-(1-benzofuran-2-yl)-N-(4-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135529249) has the molecular formula C17H12FN3OS and a molecular weight of 325.37 g/mol. Its IUPAC name is 5-(1-benzofuran-2-yl)-N-(4-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound Name5-(1-benzofuran-2-yl)-N-(4-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135529249
Molecular FormulaC17H12FN3OS
Molecular Weight325.37 g/mol
Exact Mass325.07
IUPAC Name5-(1-benzofuran-2-yl)-N-(4-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESFc1ccc(/N=C2/NN=C(c3cc4ccccc4o3)CS2)cc1
InChIInChI=1S/C17H12FN3OS/c18-12-5-7-13(8-6-12)19-17-21-20-14(10-23-17)16-9-11-3-1-2-4-15(11)22-16/h1-9H,10H2,(H,19,21)
InChIKeyMVGOGOOXLJWVHB-UHFFFAOYSA-N
XLogP4.30
TPSA49.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(1-benzofuran-2-yl)-N-(4-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of 5-(1-benzofuran-2-yl)-N-(4-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135529249) is 5-(1-benzofuran-2-yl)-N-(4-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for 5-(1-benzofuran-2-yl)-N-(4-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for 5-(1-benzofuran-2-yl)-N-(4-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is Fc1ccc(/N=C2/NN=C(c3cc4ccccc4o3)CS2)cc1.
What is the InChIKey of 5-(1-benzofuran-2-yl)-N-(4-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is MVGOGOOXLJWVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN3OS/c18-12-5-7-13(8-6-12)19-17-21-20-14(10-23-17)16-9-11-3-1-2-4-15(11)22-16/h1-9H,10H2,(H,19,21).
What are the key properties of 5-(1-benzofuran-2-yl)-N-(4-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
5-(1-benzofuran-2-yl)-N-(4-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 325.37 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzofuran-2-yl)-N-(4-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135529249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).