5-(4-methoxy-2,3-dimethylphenyl)-4-methyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine

C18H20N3OS+ — CID 24789701

IUPAC5-(4-methoxy-2,3-dimethylphenyl)-4-methyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine
SMILESCOc1ccc(-c2sc(Nc3ccccc3)n[n+]2C)c(C)c1C
InChIInChI=1S/C18H20N3OS/c1-12-13(2)16(22-4)11-10-15(12)17-21(3)20-18(23-17)19-14-8-6-5-7-9-14/h5-11H,1-4H3,(H,19,20)/q+1
InChIKeyCJMBBEKPSWAGBJ-UHFFFAOYSA-N
MW326.44 g/mol
LogP4.00
Rot. Bonds4

About 5-(4-methoxy-2,3-dimethylphenyl)-4-methyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine

5-(4-methoxy-2,3-dimethylphenyl)-4-methyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine (PubChem CID 24789701) has the molecular formula C18H20N3OS+ and a molecular weight of 326.44 g/mol. Its IUPAC name is 5-(4-methoxy-2,3-dimethylphenyl)-4-methyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine.

Molecular Properties

Compound Name5-(4-methoxy-2,3-dimethylphenyl)-4-methyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine
PubChem CID24789701
Molecular FormulaC18H20N3OS+
Molecular Weight326.44 g/mol
Exact Mass326.13
IUPAC Name5-(4-methoxy-2,3-dimethylphenyl)-4-methyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine
SMILESCOc1ccc(-c2sc(Nc3ccccc3)n[n+]2C)c(C)c1C
InChIInChI=1S/C18H20N3OS/c1-12-13(2)16(22-4)11-10-15(12)17-21(3)20-18(23-17)19-14-8-6-5-7-9-14/h5-11H,1-4H3,(H,19,20)/q+1
InChIKeyCJMBBEKPSWAGBJ-UHFFFAOYSA-N
XLogP4.00
TPSA38.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxy-2,3-dimethylphenyl)-4-methyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine?
The IUPAC name of 5-(4-methoxy-2,3-dimethylphenyl)-4-methyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine (CID 24789701) is 5-(4-methoxy-2,3-dimethylphenyl)-4-methyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine.
What is the SMILES notation for 5-(4-methoxy-2,3-dimethylphenyl)-4-methyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine?
The canonical SMILES for 5-(4-methoxy-2,3-dimethylphenyl)-4-methyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine is COc1ccc(-c2sc(Nc3ccccc3)n[n+]2C)c(C)c1C.
What is the InChIKey of 5-(4-methoxy-2,3-dimethylphenyl)-4-methyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine?
The InChIKey is CJMBBEKPSWAGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N3OS/c1-12-13(2)16(22-4)11-10-15(12)17-21(3)20-18(23-17)19-14-8-6-5-7-9-14/h5-11H,1-4H3,(H,19,20)/q+1.
What are the key properties of 5-(4-methoxy-2,3-dimethylphenyl)-4-methyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine?
5-(4-methoxy-2,3-dimethylphenyl)-4-methyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine has a molecular weight of 326.44 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxy-2,3-dimethylphenyl)-4-methyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine is sourced from PubChem (CID 24789701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).