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

C18H17N3O3S — CID 135512433

IUPAC5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCOc1ccc(/N=C2/NN=C(c3ccc4c(c3)OCCO4)CS2)cc1
InChIInChI=1S/C18H17N3O3S/c1-22-14-5-3-13(4-6-14)19-18-21-20-15(11-25-18)12-2-7-16-17(10-12)24-9-8-23-16/h2-7,10H,8-9,11H2,1H3,(H,19,21)
InChIKeyBBZXAVZKZKJCKH-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.19
Rot. Bonds3

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

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135512433) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135512433
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCOc1ccc(/N=C2/NN=C(c3ccc4c(c3)OCCO4)CS2)cc1
InChIInChI=1S/C18H17N3O3S/c1-22-14-5-3-13(4-6-14)19-18-21-20-15(11-25-18)12-2-7-16-17(10-12)24-9-8-23-16/h2-7,10H,8-9,11H2,1H3,(H,19,21)
InChIKeyBBZXAVZKZKJCKH-UHFFFAOYSA-N
XLogP3.19
TPSA64.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_L(1)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135512433) is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methoxyphenyl)-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-(4-methoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is COc1ccc(/N=C2/NN=C(c3ccc4c(c3)OCCO4)CS2)cc1.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is BBZXAVZKZKJCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-22-14-5-3-13(4-6-14)19-18-21-20-15(11-25-18)12-2-7-16-17(10-12)24-9-8-23-16/h2-7,10H,8-9,11H2,1H3,(H,19,21).
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 355.42 g/mol, XLogP of 3.19, 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-(4-methoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135512433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).