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

C19H19N3O2S — CID 135774938

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-(4-ethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCCc1ccc(C2=NN/C(=N/Cc3ccc4c(c3)OCO4)SC2)cc1
InChIInChI=1S/C19H19N3O2S/c1-2-13-3-6-15(7-4-13)16-11-25-19(22-21-16)20-10-14-5-8-17-18(9-14)24-12-23-17/h3-9H,2,10-12H2,1H3,(H,20,22)
InChIKeyPYAWEVDLBIAYET-UHFFFAOYSA-N
MW353.45 g/mol
LogP3.57
Rot. Bonds4

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

N-(1,3-benzodioxol-5-ylmethyl)-5-(4-ethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135774938) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-(4-ethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-(4-ethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135774938
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-(4-ethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCCc1ccc(C2=NN/C(=N/Cc3ccc4c(c3)OCO4)SC2)cc1
InChIInChI=1S/C19H19N3O2S/c1-2-13-3-6-15(7-4-13)16-11-25-19(22-21-16)20-10-14-5-8-17-18(9-14)24-12-23-17/h3-9H,2,10-12H2,1H3,(H,20,22)
InChIKeyPYAWEVDLBIAYET-UHFFFAOYSA-N
XLogP3.57
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.57
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-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135710792
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-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135549208
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-ethyl-1,3-benzodioxole;N-methylethanamine
CID 158103316
acetylene;5-ethyl-1,3-benzodioxole;2-methylpropane
CID 142810291
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-ethylphenyl)methanamine;hydrobromide
CID 75531515
5-(nitrosomethyl)-1,3-benzodioxole
CID 54405067
5-(4-ethylphenoxy)-1,3-benzodioxole
CID 142013581

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-(4-ethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-(4-ethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135774938) is N-(1,3-benzodioxol-5-ylmethyl)-5-(4-ethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-(4-ethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-(4-ethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is CCc1ccc(C2=NN/C(=N/Cc3ccc4c(c3)OCO4)SC2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-(4-ethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is PYAWEVDLBIAYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-2-13-3-6-15(7-4-13)16-11-25-19(22-21-16)20-10-14-5-8-17-18(9-14)24-12-23-17/h3-9H,2,10-12H2,1H3,(H,20,22).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-(4-ethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-ethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 353.45 g/mol, XLogP of 3.57, 4 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-ethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135774938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).