5-(4-methylsulfanylphenyl)-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride

C21H18ClN3S2 — CID 24789686

IUPAC5-(4-methylsulfanylphenyl)-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
SMILESCSc1ccc(-c2sc(Nc3ccccc3)n[n+]2-c2ccccc2)cc1.[Cl-]
InChIInChI=1S/C21H18N3S2.ClH/c1-25-19-14-12-16(13-15-19)20-24(18-10-6-3-7-11-18)23-21(26-20)22-17-8-4-2-5-9-17;/h2-15H,1H3,(H,22,23);1H/q+1;/p-1
InChIKeyMFXBSJCZJNBVBS-UHFFFAOYSA-M
MW411.98 g/mol
LogP2.56
Rot. Bonds5

About 5-(4-methylsulfanylphenyl)-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride

5-(4-methylsulfanylphenyl)-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride (PubChem CID 24789686) has the molecular formula C21H18ClN3S2 and a molecular weight of 411.98 g/mol. Its IUPAC name is 5-(4-methylsulfanylphenyl)-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride.

Molecular Properties

Compound Name5-(4-methylsulfanylphenyl)-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
PubChem CID24789686
Molecular FormulaC21H18ClN3S2
Molecular Weight411.98 g/mol
Exact Mass411.06
IUPAC Name5-(4-methylsulfanylphenyl)-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
SMILESCSc1ccc(-c2sc(Nc3ccccc3)n[n+]2-c2ccccc2)cc1.[Cl-]
InChIInChI=1S/C21H18N3S2.ClH/c1-25-19-14-12-16(13-15-19)20-24(18-10-6-3-7-11-18)23-21(26-20)22-17-8-4-2-5-9-17;/h2-15H,1H3,(H,22,23);1H/q+1;/p-1
InChIKeyMFXBSJCZJNBVBS-UHFFFAOYSA-M
XLogP2.56
TPSA28.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.98
LogP ≤ 52.56
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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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylsulfanylphenyl)-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?
The IUPAC name of 5-(4-methylsulfanylphenyl)-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride (CID 24789686) is 5-(4-methylsulfanylphenyl)-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride.
What is the SMILES notation for 5-(4-methylsulfanylphenyl)-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?
The canonical SMILES for 5-(4-methylsulfanylphenyl)-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride is CSc1ccc(-c2sc(Nc3ccccc3)n[n+]2-c2ccccc2)cc1.[Cl-].
What is the InChIKey of 5-(4-methylsulfanylphenyl)-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?
The InChIKey is MFXBSJCZJNBVBS-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H18N3S2.ClH/c1-25-19-14-12-16(13-15-19)20-24(18-10-6-3-7-11-18)23-21(26-20)22-17-8-4-2-5-9-17;/h2-15H,1H3,(H,22,23);1H/q+1;/p-1.
What are the key properties of 5-(4-methylsulfanylphenyl)-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?
5-(4-methylsulfanylphenyl)-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride has a molecular weight of 411.98 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylsulfanylphenyl)-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride is sourced from PubChem (CID 24789686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).