5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

C16H15N3O3S — CID 135549208

IUPAC5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESc1coc(C/N=C2/NN=C(c3ccc4c(c3)OCCO4)CS2)c1
InChIInChI=1S/C16H15N3O3S/c1-2-12(20-5-1)9-17-16-19-18-13(10-23-16)11-3-4-14-15(8-11)22-7-6-21-14/h1-5,8H,6-7,9-10H2,(H,17,19)
InChIKeyMDKZBJNYPFZBEH-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.65
Rot. Bonds3

About 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135549208) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135549208
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESc1coc(C/N=C2/NN=C(c3ccc4c(c3)OCCO4)CS2)c1
InChIInChI=1S/C16H15N3O3S/c1-2-12(20-5-1)9-17-16-19-18-13(10-23-16)11-3-4-14-15(8-11)22-7-6-21-14/h1-5,8H,6-7,9-10H2,(H,17,19)
InChIKeyMDKZBJNYPFZBEH-UHFFFAOYSA-N
XLogP2.65
TPSA68.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-(furan-2-ylmethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]benzamide
CID 135437872
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(oxolan-2-ylmethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135777163
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135710792
5-(1,3-benzodioxol-5-yl)-N-[[(2R)-oxolan-2-yl]methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 136870524
5-(1,3-benzodioxol-5-yl)-N-cyclopropyl-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride
CID 135570272
5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-N-propyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135673038
N-benzyl-5-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135439878
N-(1,3-benzodioxol-5-ylmethyl)-5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135512249
N-(furan-2-ylmethyl)-4-propan-2-yl-1,3-thiazolidin-2-imine
CID 136871639
5-[2-(3-morpholin-4-ylpropylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one
CID 139311683
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 2814708
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(furan-2-yl)ethanamine
CID 43395343

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135549208) is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is c1coc(C/N=C2/NN=C(c3ccc4c(c3)OCCO4)CS2)c1.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is MDKZBJNYPFZBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-2-12(20-5-1)9-17-16-19-18-13(10-23-16)11-3-4-14-15(8-11)22-7-6-21-14/h1-5,8H,6-7,9-10H2,(H,17,19).
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 329.38 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135549208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).