N-(4-ethylphenyl)-4-phenyl-5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-4-ium-2-amine

C24H22N3S+ — CID 24789733

IUPACN-(4-ethylphenyl)-4-phenyl-5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-4-ium-2-amine
SMILESCCc1ccc(Nc2n[n+](-c3ccccc3)c(/C=C/c3ccccc3)s2)cc1
InChIInChI=1S/C24H22N3S/c1-2-19-13-16-21(17-14-19)25-24-26-27(22-11-7-4-8-12-22)23(28-24)18-15-20-9-5-3-6-10-20/h3-18H,2H2,1H3,(H,25,26)/q+1/b18-15+
InChIKeyFXUASFZESMAYAS-OBGWFSINSA-N
MW384.53 g/mol
LogP5.90
Rot. Bonds6

About N-(4-ethylphenyl)-4-phenyl-5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-4-ium-2-amine

N-(4-ethylphenyl)-4-phenyl-5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-4-ium-2-amine (PubChem CID 24789733) has the molecular formula C24H22N3S+ and a molecular weight of 384.53 g/mol. Its IUPAC name is N-(4-ethylphenyl)-4-phenyl-5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-4-ium-2-amine.

Molecular Properties

Compound NameN-(4-ethylphenyl)-4-phenyl-5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-4-ium-2-amine
PubChem CID24789733
Molecular FormulaC24H22N3S+
Molecular Weight384.53 g/mol
Exact Mass384.15
IUPAC NameN-(4-ethylphenyl)-4-phenyl-5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-4-ium-2-amine
SMILESCCc1ccc(Nc2n[n+](-c3ccccc3)c(/C=C/c3ccccc3)s2)cc1
InChIInChI=1S/C24H22N3S/c1-2-19-13-16-21(17-14-19)25-24-26-27(22-11-7-4-8-12-22)23(28-24)18-15-20-9-5-3-6-10-20/h3-18H,2H2,1H3,(H,25,26)/q+1/b18-15+
InChIKeyFXUASFZESMAYAS-OBGWFSINSA-N
XLogP5.90
TPSA28.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.53
LogP ≤ 55.90
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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Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-4-phenyl-5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-4-ium-2-amine?
The IUPAC name of N-(4-ethylphenyl)-4-phenyl-5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-4-ium-2-amine (CID 24789733) is N-(4-ethylphenyl)-4-phenyl-5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-4-ium-2-amine.
What is the SMILES notation for N-(4-ethylphenyl)-4-phenyl-5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-4-ium-2-amine?
The canonical SMILES for N-(4-ethylphenyl)-4-phenyl-5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-4-ium-2-amine is CCc1ccc(Nc2n[n+](-c3ccccc3)c(/C=C/c3ccccc3)s2)cc1.
What is the InChIKey of N-(4-ethylphenyl)-4-phenyl-5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-4-ium-2-amine?
The InChIKey is FXUASFZESMAYAS-OBGWFSINSA-N. The full InChI is InChI=1S/C24H22N3S/c1-2-19-13-16-21(17-14-19)25-24-26-27(22-11-7-4-8-12-22)23(28-24)18-15-20-9-5-3-6-10-20/h3-18H,2H2,1H3,(H,25,26)/q+1/b18-15+.
What are the key properties of N-(4-ethylphenyl)-4-phenyl-5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-4-ium-2-amine?
N-(4-ethylphenyl)-4-phenyl-5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-4-ium-2-amine has a molecular weight of 384.53 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-4-phenyl-5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-4-ium-2-amine is sourced from PubChem (CID 24789733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).