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

C23H22ClN3S2 — CID 24789718

IUPACN-(4-ethylphenyl)-5-(4-methylsulfanylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
SMILESCCc1ccc(Nc2n[n+](-c3ccccc3)c(-c3ccc(SC)cc3)s2)cc1.[Cl-]
InChIInChI=1S/C23H22N3S2.ClH/c1-3-17-9-13-19(14-10-17)24-23-25-26(20-7-5-4-6-8-20)22(28-23)18-11-15-21(27-2)16-12-18;/h4-16H,3H2,1-2H3,(H,24,25);1H/q+1;/p-1
InChIKeyNBLFNUVOSPGJAE-UHFFFAOYSA-M
MW440.04 g/mol
LogP3.12
Rot. Bonds6

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

N-(4-ethylphenyl)-5-(4-methylsulfanylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride (PubChem CID 24789718) has the molecular formula C23H22ClN3S2 and a molecular weight of 440.04 g/mol. Its IUPAC name is N-(4-ethylphenyl)-5-(4-methylsulfanylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride.

Molecular Properties

Compound NameN-(4-ethylphenyl)-5-(4-methylsulfanylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
PubChem CID24789718
Molecular FormulaC23H22ClN3S2
Molecular Weight440.04 g/mol
Exact Mass439.09
IUPAC NameN-(4-ethylphenyl)-5-(4-methylsulfanylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
SMILESCCc1ccc(Nc2n[n+](-c3ccccc3)c(-c3ccc(SC)cc3)s2)cc1.[Cl-]
InChIInChI=1S/C23H22N3S2.ClH/c1-3-17-9-13-19(14-10-17)24-23-25-26(20-7-5-4-6-8-20)22(28-23)18-11-15-21(27-2)16-12-18;/h4-16H,3H2,1-2H3,(H,24,25);1H/q+1;/p-1
InChIKeyNBLFNUVOSPGJAE-UHFFFAOYSA-M
XLogP3.12
TPSA28.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.04
LogP ≤ 53.12
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

5-(4-methylsulfanylphenyl)-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
CID 24789686
4-[5-(4-ethylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid chloride
CID 24789815
N-(4-ethylphenyl)-5-(3-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine
CID 24789752
N,4,5-triphenyl-(3,4-15N2)1,3,4-thiadiazol-4-ium-2-(15N)amine chloride
CID 10451703
4-[5-anilino-3-(4-fluorophenyl)-1,3,4-thiadiazol-3-ium-2-yl]phenol chloride
CID 135693220
N-(4-ethylphenyl)-4-phenyl-5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-4-ium-2-amine
CID 24789733
1-ethyl-4-methylsulfanylbenzene
CID 142218139
N-[4-(5-anilino-3-methyl-1,3,4-thiadiazol-3-ium-2-yl)phenyl]acetamide
CID 24789689
4-(4-methylsulfanylphenyl)-N,5-diphenyl-1,3-thiazol-2-amine;hydrobromide
CID 17389451
1-ethyl-4-methylsulfanylbenzene;methanamine
CID 168997767
(2R)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenylpropan-1-one
CID 2581560
1-methylsulfanyl-4-[(4-phenylphenyl)sulfanylmethyl]benzene
CID 130199319

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-5-(4-methylsulfanylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?
The IUPAC name of N-(4-ethylphenyl)-5-(4-methylsulfanylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride (CID 24789718) is N-(4-ethylphenyl)-5-(4-methylsulfanylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride.
What is the SMILES notation for N-(4-ethylphenyl)-5-(4-methylsulfanylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?
The canonical SMILES for N-(4-ethylphenyl)-5-(4-methylsulfanylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride is CCc1ccc(Nc2n[n+](-c3ccccc3)c(-c3ccc(SC)cc3)s2)cc1.[Cl-].
What is the InChIKey of N-(4-ethylphenyl)-5-(4-methylsulfanylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?
The InChIKey is NBLFNUVOSPGJAE-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H22N3S2.ClH/c1-3-17-9-13-19(14-10-17)24-23-25-26(20-7-5-4-6-8-20)22(28-23)18-11-15-21(27-2)16-12-18;/h4-16H,3H2,1-2H3,(H,24,25);1H/q+1;/p-1.
What are the key properties of N-(4-ethylphenyl)-5-(4-methylsulfanylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?
N-(4-ethylphenyl)-5-(4-methylsulfanylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride has a molecular weight of 440.04 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-5-(4-methylsulfanylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride is sourced from PubChem (CID 24789718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).