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

C16H16ClN3OS — CID 23276031

IUPAC5-(4-methoxyphenyl)-4-methyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
SMILESCOc1ccc(-c2sc(Nc3ccccc3)n[n+]2C)cc1.[Cl-]
InChIInChI=1S/C16H16N3OS.ClH/c1-19-15(12-8-10-14(20-2)11-9-12)21-16(18-19)17-13-6-4-3-5-7-13;/h3-11H,1-2H3,(H,17,18);1H/q+1;/p-1
InChIKeyUPDPSRZHQDPUTJ-UHFFFAOYSA-M
MW333.84 g/mol
LogP0.39
Rot. Bonds4

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

5-(4-methoxyphenyl)-4-methyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride (PubChem CID 23276031) has the molecular formula C16H16ClN3OS and a molecular weight of 333.84 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-4-methyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-4-methyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
PubChem CID23276031
Molecular FormulaC16H16ClN3OS
Molecular Weight333.84 g/mol
Exact Mass333.07
IUPAC Name5-(4-methoxyphenyl)-4-methyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
SMILESCOc1ccc(-c2sc(Nc3ccccc3)n[n+]2C)cc1.[Cl-]
InChIInChI=1S/C16H16N3OS.ClH/c1-19-15(12-8-10-14(20-2)11-9-12)21-16(18-19)17-13-6-4-3-5-7-13;/h3-11H,1-2H3,(H,17,18);1H/q+1;/p-1
InChIKeyUPDPSRZHQDPUTJ-UHFFFAOYSA-M
XLogP0.39
TPSA38.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 50.39
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

N-[4-(5-anilino-3-methyl-1,3,4-thiadiazol-3-ium-2-yl)phenyl]acetamide
CID 24789689
N,4,5-triphenyl-(3,4-15N2)1,3,4-thiadiazol-4-ium-2-(15N)amine chloride
CID 10451703
5-(4-methylsulfanylphenyl)-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
CID 24789686
N-(4-methoxyphenyl)-4-phenylaniline
CID 57004376
N-(4-methoxyphenyl)-3-phenyl-2H-pyrazolo[3,4-d][1,3]thiazol-5-amine
CID 20587771
2-(4-methoxyphenyl)-N-phenylpyridin-3-amine
CID 53355329
2-N-[3-(4-methoxyphenyl)phenyl]-4-N,6-N-bis(3-phenylphenyl)-1,3,5-triazine-2,4,6-triamine
CID 59030065
4-[5-anilino-3-(4-fluorophenyl)-1,3,4-thiadiazol-3-ium-2-yl]phenol chloride
CID 135693220
5-methoxy-N-(3-methoxyphenyl)-1,3-benzothiazol-2-amine
CID 7489943
4-methoxy-5-(4-methoxyphenyl)-N-phenylpyrimidin-2-amine
CID 70485810
2-(4-methoxyanilino)-N-(3-methoxyphenyl)-4-phenyl-1,3-thiazole-5-carboxamide
CID 2360763
4-methyl-5-methylsulfanyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine tetrafluoroborate
CID 14472459

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-4-methyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?
The IUPAC name of 5-(4-methoxyphenyl)-4-methyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride (CID 23276031) is 5-(4-methoxyphenyl)-4-methyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride.
What is the SMILES notation for 5-(4-methoxyphenyl)-4-methyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?
The canonical SMILES for 5-(4-methoxyphenyl)-4-methyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride is COc1ccc(-c2sc(Nc3ccccc3)n[n+]2C)cc1.[Cl-].
What is the InChIKey of 5-(4-methoxyphenyl)-4-methyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?
The InChIKey is UPDPSRZHQDPUTJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H16N3OS.ClH/c1-19-15(12-8-10-14(20-2)11-9-12)21-16(18-19)17-13-6-4-3-5-7-13;/h3-11H,1-2H3,(H,17,18);1H/q+1;/p-1.
What are the key properties of 5-(4-methoxyphenyl)-4-methyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?
5-(4-methoxyphenyl)-4-methyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride has a molecular weight of 333.84 g/mol, XLogP of 0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-4-methyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride is sourced from PubChem (CID 23276031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).