N-(4-ethylphenyl)-5-(3-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine

C23H22N3S+ — CID 24789752

IUPACN-(4-ethylphenyl)-5-(3-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine
SMILESCCc1ccc(Nc2n[n+](-c3ccccc3)c(-c3cccc(C)c3)s2)cc1
InChIInChI=1S/C23H22N3S/c1-3-18-12-14-20(15-13-18)24-23-25-26(21-10-5-4-6-11-21)22(27-23)19-9-7-8-17(2)16-19/h4-16H,3H2,1-2H3,(H,24,25)/q+1
InChIKeyGGOBLNCIDYYEIH-UHFFFAOYSA-N
MW372.52 g/mol
LogP5.70
Rot. Bonds5

About N-(4-ethylphenyl)-5-(3-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine

N-(4-ethylphenyl)-5-(3-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine (PubChem CID 24789752) has the molecular formula C23H22N3S+ and a molecular weight of 372.52 g/mol. Its IUPAC name is N-(4-ethylphenyl)-5-(3-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine.

Molecular Properties

Compound NameN-(4-ethylphenyl)-5-(3-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine
PubChem CID24789752
Molecular FormulaC23H22N3S+
Molecular Weight372.52 g/mol
Exact Mass372.15
IUPAC NameN-(4-ethylphenyl)-5-(3-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine
SMILESCCc1ccc(Nc2n[n+](-c3ccccc3)c(-c3cccc(C)c3)s2)cc1
InChIInChI=1S/C23H22N3S/c1-3-18-12-14-20(15-13-18)24-23-25-26(21-10-5-4-6-11-21)22(27-23)19-9-7-8-17(2)16-19/h4-16H,3H2,1-2H3,(H,24,25)/q+1
InChIKeyGGOBLNCIDYYEIH-UHFFFAOYSA-N
XLogP5.70
TPSA28.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.52
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-ethylphenyl)-5-(4-methylsulfanylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
CID 24789718
4-[5-(4-ethylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid chloride
CID 24789815
N-(4-ethylphenyl)-4-phenyl-5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-4-ium-2-amine
CID 24789733
5-(4-methylsulfanylphenyl)-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
CID 24789686
1-ethyl-4-(3-methylphenyl)benzene
CID 12641077
N-(4-ethylphenyl)-3-phenylaniline
CID 142244163
8-ethyl-1,3-dimethylcyclotetradeca-1,3,5,7,9,11,13-heptaene
CID 91350329
N-(4-ethylphenyl)-4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-amine
CID 58090680
1,1'-biphenyl;3-methyl-N-phenylaniline
CID 19838437
(2R)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenylpropan-1-one
CID 2581560
2-(4-ethylanilino)-N-(3-methylphenyl)pyrimidine-5-carboxamide
CID 109265488
1-ethyl-4-methylcyclodeca-1,3,5,7,9-pentaene
CID 123858491

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-5-(3-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine?
The IUPAC name of N-(4-ethylphenyl)-5-(3-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine (CID 24789752) is N-(4-ethylphenyl)-5-(3-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine.
What is the SMILES notation for N-(4-ethylphenyl)-5-(3-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine?
The canonical SMILES for N-(4-ethylphenyl)-5-(3-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine is CCc1ccc(Nc2n[n+](-c3ccccc3)c(-c3cccc(C)c3)s2)cc1.
What is the InChIKey of N-(4-ethylphenyl)-5-(3-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine?
The InChIKey is GGOBLNCIDYYEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N3S/c1-3-18-12-14-20(15-13-18)24-23-25-26(21-10-5-4-6-11-21)22(27-23)19-9-7-8-17(2)16-19/h4-16H,3H2,1-2H3,(H,24,25)/q+1.
What are the key properties of N-(4-ethylphenyl)-5-(3-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine?
N-(4-ethylphenyl)-5-(3-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine has a molecular weight of 372.52 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-5-(3-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine is sourced from PubChem (CID 24789752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).