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

C18H15N3OS — CID 135512247

IUPAC5-(1-benzofuran-2-yl)-N-benzyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESc1ccc(C/N=C2/NN=C(c3cc4ccccc4o3)CS2)cc1
InChIInChI=1S/C18H15N3OS/c1-2-6-13(7-3-1)11-19-18-21-20-15(12-23-18)17-10-14-8-4-5-9-16(14)22-17/h1-10H,11-12H2,(H,19,21)
InChIKeyRYKOELNZPCJEDN-UHFFFAOYSA-N
MW321.41 g/mol
LogP4.03
Rot. Bonds3

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

5-(1-benzofuran-2-yl)-N-benzyl-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135512247) has the molecular formula C18H15N3OS and a molecular weight of 321.41 g/mol. Its IUPAC name is 5-(1-benzofuran-2-yl)-N-benzyl-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound Name5-(1-benzofuran-2-yl)-N-benzyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135512247
Molecular FormulaC18H15N3OS
Molecular Weight321.41 g/mol
Exact Mass321.09
IUPAC Name5-(1-benzofuran-2-yl)-N-benzyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESc1ccc(C/N=C2/NN=C(c3cc4ccccc4o3)CS2)cc1
InChIInChI=1S/C18H15N3OS/c1-2-6-13(7-3-1)11-19-18-21-20-15(12-23-18)17-10-14-8-4-5-9-16(14)22-17/h1-10H,11-12H2,(H,19,21)
InChIKeyRYKOELNZPCJEDN-UHFFFAOYSA-N
XLogP4.03
TPSA49.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-(1-benzofuran-2-yl)-N-benzyl-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of 5-(1-benzofuran-2-yl)-N-benzyl-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135512247) is 5-(1-benzofuran-2-yl)-N-benzyl-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for 5-(1-benzofuran-2-yl)-N-benzyl-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for 5-(1-benzofuran-2-yl)-N-benzyl-3,6-dihydro-1,3,4-thiadiazin-2-imine is c1ccc(C/N=C2/NN=C(c3cc4ccccc4o3)CS2)cc1.
What is the InChIKey of 5-(1-benzofuran-2-yl)-N-benzyl-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is RYKOELNZPCJEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3OS/c1-2-6-13(7-3-1)11-19-18-21-20-15(12-23-18)17-10-14-8-4-5-9-16(14)22-17/h1-10H,11-12H2,(H,19,21).
What are the key properties of 5-(1-benzofuran-2-yl)-N-benzyl-3,6-dihydro-1,3,4-thiadiazin-2-imine?
5-(1-benzofuran-2-yl)-N-benzyl-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 321.41 g/mol, XLogP of 4.03, 3 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-benzyl-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135512247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).