N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

C18H17N3O2S — CID 135710792

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCc1ccc(C2=NN/C(=N/Cc3ccc4c(c3)OCO4)SC2)cc1
InChIInChI=1S/C18H17N3O2S/c1-12-2-5-14(6-3-12)15-10-24-18(21-20-15)19-9-13-4-7-16-17(8-13)23-11-22-16/h2-8H,9-11H2,1H3,(H,19,21)
InChIKeyHRXUMYSMHQLDFJ-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.32
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135710792) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135710792
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCc1ccc(C2=NN/C(=N/Cc3ccc4c(c3)OCO4)SC2)cc1
InChIInChI=1S/C18H17N3O2S/c1-12-2-5-14(6-3-12)15-10-24-18(21-20-15)19-9-13-4-7-16-17(8-13)23-11-22-16/h2-8H,9-11H2,1H3,(H,19,21)
InChIKeyHRXUMYSMHQLDFJ-UHFFFAOYSA-N
XLogP3.32
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-5-(4-ethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135774938
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-benzyl-5-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135439878
5-(1,3-benzodioxol-5-yl)-N-cyclopropyl-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride
CID 135570272
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)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136819669
5-(nitrosomethyl)-1,3-benzodioxole
CID 54405067
methane;5-methyl-1,3-benzodioxole;1,4-xylene
CID 160857167
5-methyl-1,3-benzodioxole
CID 142082223
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methoxyphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-imine
CID 135809960
N'-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpropanimidamide
CID 55160343
1,3-benzodioxol-5-ylmethyl(dimethyl)-λ3-iodane
CID 163882429

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135710792) is N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is Cc1ccc(C2=NN/C(=N/Cc3ccc4c(c3)OCO4)SC2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is HRXUMYSMHQLDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-12-2-5-14(6-3-12)15-10-24-18(21-20-15)19-9-13-4-7-16-17(8-13)23-11-22-16/h2-8H,9-11H2,1H3,(H,19,21).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 339.42 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135710792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).