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

C17H17N3OS — CID 2737883

IUPACN-(4-methoxyphenyl)-3-methyl-5-phenyl-6H-1,3,4-thiadiazin-2-imine
SMILESCOc1ccc(/N=C2\SCC(c3ccccc3)=NN2C)cc1
InChIInChI=1S/C17H17N3OS/c1-20-17(18-14-8-10-15(21-2)11-9-14)22-12-16(19-20)13-6-4-3-5-7-13/h3-11H,12H2,1-2H3/b18-17-
InChIKeyXWGIUMRRHYNYGI-ZCXUNETKSA-N
MW311.41 g/mol
LogP3.77
Rot. Bonds3

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

N-(4-methoxyphenyl)-3-methyl-5-phenyl-6H-1,3,4-thiadiazin-2-imine (PubChem CID 2737883) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-3-methyl-5-phenyl-6H-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-3-methyl-5-phenyl-6H-1,3,4-thiadiazin-2-imine
PubChem CID2737883
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC NameN-(4-methoxyphenyl)-3-methyl-5-phenyl-6H-1,3,4-thiadiazin-2-imine
SMILESCOc1ccc(/N=C2\SCC(c3ccccc3)=NN2C)cc1
InChIInChI=1S/C17H17N3OS/c1-20-17(18-14-8-10-15(21-2)11-9-14)22-12-16(19-20)13-6-4-3-5-7-13/h3-11H,12H2,1-2H3/b18-17-
InChIKeyXWGIUMRRHYNYGI-ZCXUNETKSA-N
XLogP3.77
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.77
H-Bond Donors ≤ 50
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 N-(4-methoxyphenyl)-3-methyl-5-phenyl-6H-1,3,4-thiadiazin-2-imine?
The IUPAC name of N-(4-methoxyphenyl)-3-methyl-5-phenyl-6H-1,3,4-thiadiazin-2-imine (CID 2737883) is N-(4-methoxyphenyl)-3-methyl-5-phenyl-6H-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for N-(4-methoxyphenyl)-3-methyl-5-phenyl-6H-1,3,4-thiadiazin-2-imine?
The canonical SMILES for N-(4-methoxyphenyl)-3-methyl-5-phenyl-6H-1,3,4-thiadiazin-2-imine is COc1ccc(/N=C2\SCC(c3ccccc3)=NN2C)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-3-methyl-5-phenyl-6H-1,3,4-thiadiazin-2-imine?
The InChIKey is XWGIUMRRHYNYGI-ZCXUNETKSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-20-17(18-14-8-10-15(21-2)11-9-14)22-12-16(19-20)13-6-4-3-5-7-13/h3-11H,12H2,1-2H3/b18-17-.
What are the key properties of N-(4-methoxyphenyl)-3-methyl-5-phenyl-6H-1,3,4-thiadiazin-2-imine?
N-(4-methoxyphenyl)-3-methyl-5-phenyl-6H-1,3,4-thiadiazin-2-imine has a molecular weight of 311.41 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-3-methyl-5-phenyl-6H-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 2737883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).