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

C18H16FN3O3S — CID 135686705

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-(3-fluoro-4-methoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCOc1ccc(C2=NN/C(=N/Cc3ccc4c(c3)OCO4)SC2)cc1F
InChIInChI=1S/C18H16FN3O3S/c1-23-15-5-3-12(7-13(15)19)14-9-26-18(22-21-14)20-8-11-2-4-16-17(6-11)25-10-24-16/h2-7H,8-10H2,1H3,(H,20,22)
InChIKeyWNWXEMFDTXDICV-UHFFFAOYSA-N
MW373.41 g/mol
LogP3.16
Rot. Bonds4

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

N-(1,3-benzodioxol-5-ylmethyl)-5-(3-fluoro-4-methoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135686705) has the molecular formula C18H16FN3O3S and a molecular weight of 373.41 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-(3-fluoro-4-methoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-(3-fluoro-4-methoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135686705
Molecular FormulaC18H16FN3O3S
Molecular Weight373.41 g/mol
Exact Mass373.09
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-(3-fluoro-4-methoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCOc1ccc(C2=NN/C(=N/Cc3ccc4c(c3)OCO4)SC2)cc1F
InChIInChI=1S/C18H16FN3O3S/c1-23-15-5-3-12(7-13(15)19)14-9-26-18(22-21-14)20-8-11-2-4-16-17(6-11)25-10-24-16/h2-7H,8-10H2,1H3,(H,20,22)
InChIKeyWNWXEMFDTXDICV-UHFFFAOYSA-N
XLogP3.16
TPSA64.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-(1,3-benzodioxol-5-ylmethyl)-5-(3-fluoro-4-methoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-(3-fluoro-4-methoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135686705) is N-(1,3-benzodioxol-5-ylmethyl)-5-(3-fluoro-4-methoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-(3-fluoro-4-methoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-(3-fluoro-4-methoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is COc1ccc(C2=NN/C(=N/Cc3ccc4c(c3)OCO4)SC2)cc1F.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-(3-fluoro-4-methoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is WNWXEMFDTXDICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O3S/c1-23-15-5-3-12(7-13(15)19)14-9-26-18(22-21-14)20-8-11-2-4-16-17(6-11)25-10-24-16/h2-7H,8-10H2,1H3,(H,20,22).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-(3-fluoro-4-methoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
N-(1,3-benzodioxol-5-ylmethyl)-5-(3-fluoro-4-methoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 373.41 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-5-(3-fluoro-4-methoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135686705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).