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

C15H14N3OS+ — CID 509155

IUPAC3-(3-methoxyphenyl)-2-phenyl-1,2,4-thiadiazol-2-ium-5-amine
SMILESCOc1cccc(-c2nc(N)s[n+]2-c2ccccc2)c1
InChIInChI=1S/C15H13N3OS/c1-19-13-9-5-6-11(10-13)14-17-15(16)20-18(14)12-7-3-2-4-8-12/h2-10,16H,1H3/p+1
InChIKeyYMRANRLCYPBAIX-UHFFFAOYSA-O
MW284.36 g/mol
LogP2.68
Rot. Bonds3

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

3-(3-methoxyphenyl)-2-phenyl-1,2,4-thiadiazol-2-ium-5-amine (PubChem CID 509155) has the molecular formula C15H14N3OS+ and a molecular weight of 284.36 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-2-phenyl-1,2,4-thiadiazol-2-ium-5-amine.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-2-phenyl-1,2,4-thiadiazol-2-ium-5-amine
PubChem CID509155
Molecular FormulaC15H14N3OS+
Molecular Weight284.36 g/mol
Exact Mass284.09
IUPAC Name3-(3-methoxyphenyl)-2-phenyl-1,2,4-thiadiazol-2-ium-5-amine
SMILESCOc1cccc(-c2nc(N)s[n+]2-c2ccccc2)c1
InChIInChI=1S/C15H13N3OS/c1-19-13-9-5-6-11(10-13)14-17-15(16)20-18(14)12-7-3-2-4-8-12/h2-10,16H,1H3/p+1
InChIKeyYMRANRLCYPBAIX-UHFFFAOYSA-O
XLogP2.68
TPSA52.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.68
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-methoxyphenyl)-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
CID 15980696
3,5-Bis(3-methoxyphenyl)-1,2,4-thiadiazole
CID 56837846
3-(3-methoxyphenyl)-N-(4-methoxyphenyl)-1,2,4-oxadiazol-5-amine
CID 71582801
1,2,4-Thiadiazolium, 5-amino-3-(4-methoxyphenyl)-2-phenyl-
CID 482604
5-Amino-3-(4-methoxyphenyl)-2-phenyl-1,2,4-tiadiazolium chloride
CID 9840052
1-(4-Methoxy-phenyl)-3-(3-phenyl-[1,2,4]thiadiazol-5-yl)-urea
CID 10758495
2-benzyl-N-(4-methoxyphenyl)-3-(4-methylphenyl)-1,2,4-thiadiazol-2-ium-5-amine chloride
CID 15317369
3-(3-methoxyphenyl)-N-(4-methylphenyl)-1,2,4-oxadiazol-5-amine
CID 71686714
5-[(4-Methoxyphenyl)amino]-2-(4-methylphenyl)-3-phenyl-1,2,4-thiadiazol-2-ium
CID 1601138
3-(3-Methoxyphenyl)-1,2,4-thiadiazol-5-amine
CID 43556066
1-(2-Methoxyphenyl)-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea
CID 10711230
5-((2-Methoxyphenyl)amino)-2,3-diphenyl-1,2,4-thiadiazol-2-ium
CID 1632230

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-2-phenyl-1,2,4-thiadiazol-2-ium-5-amine?
The IUPAC name of 3-(3-methoxyphenyl)-2-phenyl-1,2,4-thiadiazol-2-ium-5-amine (CID 509155) is 3-(3-methoxyphenyl)-2-phenyl-1,2,4-thiadiazol-2-ium-5-amine.
What is the SMILES notation for 3-(3-methoxyphenyl)-2-phenyl-1,2,4-thiadiazol-2-ium-5-amine?
The canonical SMILES for 3-(3-methoxyphenyl)-2-phenyl-1,2,4-thiadiazol-2-ium-5-amine is COc1cccc(-c2nc(N)s[n+]2-c2ccccc2)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-2-phenyl-1,2,4-thiadiazol-2-ium-5-amine?
The InChIKey is YMRANRLCYPBAIX-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H13N3OS/c1-19-13-9-5-6-11(10-13)14-17-15(16)20-18(14)12-7-3-2-4-8-12/h2-10,16H,1H3/p+1.
What are the key properties of 3-(3-methoxyphenyl)-2-phenyl-1,2,4-thiadiazol-2-ium-5-amine?
3-(3-methoxyphenyl)-2-phenyl-1,2,4-thiadiazol-2-ium-5-amine has a molecular weight of 284.36 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-2-phenyl-1,2,4-thiadiazol-2-ium-5-amine is sourced from PubChem (CID 509155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).