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

C11H13N3OS — CID 135516241

IUPAC5-(3-methoxyphenyl)-N-methyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESC/N=C1/NN=C(c2cccc(OC)c2)CS1
InChIInChI=1S/C11H13N3OS/c1-12-11-14-13-10(7-16-11)8-4-3-5-9(6-8)15-2/h3-6H,7H2,1-2H3,(H,12,14)
InChIKeyXYYXMKNNJIYJMD-UHFFFAOYSA-N
MW235.31 g/mol
LogP1.72
Rot. Bonds2

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

5-(3-methoxyphenyl)-N-methyl-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135516241) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is 5-(3-methoxyphenyl)-N-methyl-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound Name5-(3-methoxyphenyl)-N-methyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135516241
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Name5-(3-methoxyphenyl)-N-methyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESC/N=C1/NN=C(c2cccc(OC)c2)CS1
InChIInChI=1S/C11H13N3OS/c1-12-11-14-13-10(7-16-11)8-4-3-5-9(6-8)15-2/h3-6H,7H2,1-2H3,(H,12,14)
InChIKeyXYYXMKNNJIYJMD-UHFFFAOYSA-N
XLogP1.72
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-(3-methoxyphenyl)-N-methyl-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of 5-(3-methoxyphenyl)-N-methyl-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135516241) is 5-(3-methoxyphenyl)-N-methyl-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for 5-(3-methoxyphenyl)-N-methyl-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for 5-(3-methoxyphenyl)-N-methyl-3,6-dihydro-1,3,4-thiadiazin-2-imine is C/N=C1/NN=C(c2cccc(OC)c2)CS1.
What is the InChIKey of 5-(3-methoxyphenyl)-N-methyl-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is XYYXMKNNJIYJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS/c1-12-11-14-13-10(7-16-11)8-4-3-5-9(6-8)15-2/h3-6H,7H2,1-2H3,(H,12,14).
What are the key properties of 5-(3-methoxyphenyl)-N-methyl-3,6-dihydro-1,3,4-thiadiazin-2-imine?
5-(3-methoxyphenyl)-N-methyl-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 235.31 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxyphenyl)-N-methyl-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135516241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).