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

C16H16N4OS — CID 136614767

IUPACN-methyl-5-(3-methyl-4-pyridin-2-yloxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESC/N=C1/NN=C(c2ccc(Oc3ccccn3)c(C)c2)CS1
InChIInChI=1S/C16H16N4OS/c1-11-9-12(13-10-22-16(17-2)20-19-13)6-7-14(11)21-15-5-3-4-8-18-15/h3-9H,10H2,1-2H3,(H,17,20)
InChIKeyLQHQOCQEDKGDAG-UHFFFAOYSA-N
MW312.40 g/mol
LogP3.21
Rot. Bonds3

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

N-methyl-5-(3-methyl-4-pyridin-2-yloxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 136614767) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is N-methyl-5-(3-methyl-4-pyridin-2-yloxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound NameN-methyl-5-(3-methyl-4-pyridin-2-yloxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID136614767
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC NameN-methyl-5-(3-methyl-4-pyridin-2-yloxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESC/N=C1/NN=C(c2ccc(Oc3ccccn3)c(C)c2)CS1
InChIInChI=1S/C16H16N4OS/c1-11-9-12(13-10-22-16(17-2)20-19-13)6-7-14(11)21-15-5-3-4-8-18-15/h3-9H,10H2,1-2H3,(H,17,20)
InChIKeyLQHQOCQEDKGDAG-UHFFFAOYSA-N
XLogP3.21
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methyl-5-(3-methyl-4-pyridin-2-yloxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of N-methyl-5-(3-methyl-4-pyridin-2-yloxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 136614767) is N-methyl-5-(3-methyl-4-pyridin-2-yloxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for N-methyl-5-(3-methyl-4-pyridin-2-yloxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for N-methyl-5-(3-methyl-4-pyridin-2-yloxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is C/N=C1/NN=C(c2ccc(Oc3ccccn3)c(C)c2)CS1.
What is the InChIKey of N-methyl-5-(3-methyl-4-pyridin-2-yloxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is LQHQOCQEDKGDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS/c1-11-9-12(13-10-22-16(17-2)20-19-13)6-7-14(11)21-15-5-3-4-8-18-15/h3-9H,10H2,1-2H3,(H,17,20).
What are the key properties of N-methyl-5-(3-methyl-4-pyridin-2-yloxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
N-methyl-5-(3-methyl-4-pyridin-2-yloxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 312.40 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-(3-methyl-4-pyridin-2-yloxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 136614767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).