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

C18H20ClN3OS — CID 24789700

IUPAC5-(4-methoxy-2,3-dimethylphenyl)-4-methyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
SMILESCOc1ccc(-c2sc(Nc3ccccc3)n[n+]2C)c(C)c1C.[Cl-]
InChIInChI=1S/C18H20N3OS.ClH/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);1H/q+1;/p-1
InChIKeyQGXLHEYXIKTRLG-UHFFFAOYSA-M
MW361.90 g/mol
LogP1.01
Rot. Bonds4

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

5-(4-methoxy-2,3-dimethylphenyl)-4-methyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride (PubChem CID 24789700) has the molecular formula C18H20ClN3OS and a molecular weight of 361.90 g/mol. Its IUPAC name is 5-(4-methoxy-2,3-dimethylphenyl)-4-methyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride.

Molecular Properties

Compound Name5-(4-methoxy-2,3-dimethylphenyl)-4-methyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
PubChem CID24789700
Molecular FormulaC18H20ClN3OS
Molecular Weight361.90 g/mol
Exact Mass361.10
IUPAC Name5-(4-methoxy-2,3-dimethylphenyl)-4-methyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
SMILESCOc1ccc(-c2sc(Nc3ccccc3)n[n+]2C)c(C)c1C.[Cl-]
InChIInChI=1S/C18H20N3OS.ClH/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);1H/q+1;/p-1
InChIKeyQGXLHEYXIKTRLG-UHFFFAOYSA-M
XLogP1.01
TPSA38.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.90
LogP ≤ 51.01
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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Related Compounds

CID 24789692
CID 24789692
CID 24789827
CID 24789827
CID 24789714
CID 24789714
CID 24789726
CID 24789726
CID 24789730
CID 24789730
CID 24789823
CID 24789823
CID 24792177
CID 24792177
CID 127032407
CID 127032407
CID 24789824
CID 24789824
CID 24789828
CID 24789828
CID 23276924
CID 23276924
CID 24789693
CID 24789693

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 chloride?
The IUPAC name of 5-(4-methoxy-2,3-dimethylphenyl)-4-methyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride (CID 24789700) is 5-(4-methoxy-2,3-dimethylphenyl)-4-methyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride.
What is the SMILES notation for 5-(4-methoxy-2,3-dimethylphenyl)-4-methyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?
The canonical SMILES for 5-(4-methoxy-2,3-dimethylphenyl)-4-methyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride is COc1ccc(-c2sc(Nc3ccccc3)n[n+]2C)c(C)c1C.[Cl-].
What is the InChIKey of 5-(4-methoxy-2,3-dimethylphenyl)-4-methyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?
The InChIKey is QGXLHEYXIKTRLG-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H20N3OS.ClH/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);1H/q+1;/p-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 chloride?
5-(4-methoxy-2,3-dimethylphenyl)-4-methyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride has a molecular weight of 361.90 g/mol, XLogP of 1.01, 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 chloride is sourced from PubChem (CID 24789700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).