4-methyl-N-(2-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-2-imine

C18H26N3OS+ — CID 7614930

IUPAC4-methyl-N-(2-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-2-imine
SMILESCc1ccccc1/N=c1\scc(C)n1CCC[NH+]1CCOCC1
InChIInChI=1S/C18H25N3OS/c1-15-6-3-4-7-17(15)19-18-21(16(2)14-23-18)9-5-8-20-10-12-22-13-11-20/h3-4,6-7,14H,5,8-13H2,1-2H3/p+1/b19-18-
InChIKeyAFQFGARUANCLFK-HNENSFHCSA-O
MW332.49 g/mol
LogP1.70
Rot. Bonds5

About 4-methyl-N-(2-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-2-imine

4-methyl-N-(2-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-2-imine (PubChem CID 7614930) has the molecular formula C18H26N3OS+ and a molecular weight of 332.49 g/mol. Its IUPAC name is 4-methyl-N-(2-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-methyl-N-(2-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-2-imine
PubChem CID7614930
Molecular FormulaC18H26N3OS+
Molecular Weight332.49 g/mol
Exact Mass332.18
IUPAC Name4-methyl-N-(2-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-2-imine
SMILESCc1ccccc1/N=c1\scc(C)n1CCC[NH+]1CCOCC1
InChIInChI=1S/C18H25N3OS/c1-15-6-3-4-7-17(15)19-18-21(16(2)14-23-18)9-5-8-20-10-12-22-13-11-20/h3-4,6-7,14H,5,8-13H2,1-2H3/p+1/b19-18-
InChIKeyAFQFGARUANCLFK-HNENSFHCSA-O
XLogP1.70
TPSA30.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(2-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-2-imine?
The IUPAC name of 4-methyl-N-(2-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-2-imine (CID 7614930) is 4-methyl-N-(2-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 4-methyl-N-(2-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-2-imine?
The canonical SMILES for 4-methyl-N-(2-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-2-imine is Cc1ccccc1/N=c1\scc(C)n1CCC[NH+]1CCOCC1.
What is the InChIKey of 4-methyl-N-(2-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-2-imine?
The InChIKey is AFQFGARUANCLFK-HNENSFHCSA-O. The full InChI is InChI=1S/C18H25N3OS/c1-15-6-3-4-7-17(15)19-18-21(16(2)14-23-18)9-5-8-20-10-12-22-13-11-20/h3-4,6-7,14H,5,8-13H2,1-2H3/p+1/b19-18-.
What are the key properties of 4-methyl-N-(2-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-2-imine?
4-methyl-N-(2-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-2-imine has a molecular weight of 332.49 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(2-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 7614930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).