5-(1,3-benzodioxol-5-yl)-N-[[(2R)-oxolan-2-yl]methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine

C15H17N3O3S — CID 136870524

IUPAC5-(1,3-benzodioxol-5-yl)-N-[[(2R)-oxolan-2-yl]methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESc1cc2c(cc1C1=NN/C(=N/C[C@H]3CCCO3)SC1)OCO2
InChIInChI=1S/C15H17N3O3S/c1-2-11(19-5-1)7-16-15-18-17-12(8-22-15)10-3-4-13-14(6-10)21-9-20-13/h3-4,6,11H,1-2,5,7-9H2,(H,16,18)/t11-/m1/s1
InChIKeyLMSHVGCSGRVODS-LLVKDONJSA-N
MW319.39 g/mol
LogP1.99
Rot. Bonds3

About 5-(1,3-benzodioxol-5-yl)-N-[[(2R)-oxolan-2-yl]methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine

5-(1,3-benzodioxol-5-yl)-N-[[(2R)-oxolan-2-yl]methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 136870524) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-N-[[(2R)-oxolan-2-yl]methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-N-[[(2R)-oxolan-2-yl]methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID136870524
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Name5-(1,3-benzodioxol-5-yl)-N-[[(2R)-oxolan-2-yl]methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESc1cc2c(cc1C1=NN/C(=N/C[C@H]3CCCO3)SC1)OCO2
InChIInChI=1S/C15H17N3O3S/c1-2-11(19-5-1)7-16-15-18-17-12(8-22-15)10-3-4-13-14(6-10)21-9-20-13/h3-4,6,11H,1-2,5,7-9H2,(H,16,18)/t11-/m1/s1
InChIKeyLMSHVGCSGRVODS-LLVKDONJSA-N
XLogP1.99
TPSA64.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 51.99
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

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
5-(4-methyl-3-nitrophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135692295
5-(1,3-benzodioxol-5-yl)-N-cyclopropyl-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride
CID 135570272
5-(2-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135672777
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135710792
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-ethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135774938
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135549208
5-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135767658
3-(1,3-benzodioxol-5-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 27492712
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
5-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-[(4-methoxyphenyl)methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135672731
(E)-3-(1,3-benzodioxol-5-yl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 725844

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-[[(2R)-oxolan-2-yl]methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-[[(2R)-oxolan-2-yl]methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 136870524) is 5-(1,3-benzodioxol-5-yl)-N-[[(2R)-oxolan-2-yl]methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-N-[[(2R)-oxolan-2-yl]methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-N-[[(2R)-oxolan-2-yl]methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine is c1cc2c(cc1C1=NN/C(=N/C[C@H]3CCCO3)SC1)OCO2.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-N-[[(2R)-oxolan-2-yl]methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is LMSHVGCSGRVODS-LLVKDONJSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-2-11(19-5-1)7-16-15-18-17-12(8-22-15)10-3-4-13-14(6-10)21-9-20-13/h3-4,6,11H,1-2,5,7-9H2,(H,16,18)/t11-/m1/s1.
What are the key properties of 5-(1,3-benzodioxol-5-yl)-N-[[(2R)-oxolan-2-yl]methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine?
5-(1,3-benzodioxol-5-yl)-N-[[(2R)-oxolan-2-yl]methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 319.39 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-N-[[(2R)-oxolan-2-yl]methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 136870524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).