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

C23H22ClN3OS2 — CID 24789724

IUPACN-(2-methoxy-5-methylphenyl)-5-(4-methylsulfanylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
SMILESCOc1ccc(C)cc1Nc1n[n+](-c2ccccc2)c(-c2ccc(SC)cc2)s1.[Cl-]
InChIInChI=1S/C23H22N3OS2.ClH/c1-16-9-14-21(27-2)20(15-16)24-23-25-26(18-7-5-4-6-8-18)22(29-23)17-10-12-19(28-3)13-11-17;/h4-15H,1-3H3,(H,24,25);1H/q+1;/p-1
InChIKeyMUCXVQDEUPMVNL-UHFFFAOYSA-M
MW456.04 g/mol
LogP2.87
Rot. Bonds6

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

N-(2-methoxy-5-methylphenyl)-5-(4-methylsulfanylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride (PubChem CID 24789724) has the molecular formula C23H22ClN3OS2 and a molecular weight of 456.04 g/mol. Its IUPAC name is N-(2-methoxy-5-methylphenyl)-5-(4-methylsulfanylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride.

Molecular Properties

Compound NameN-(2-methoxy-5-methylphenyl)-5-(4-methylsulfanylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
PubChem CID24789724
Molecular FormulaC23H22ClN3OS2
Molecular Weight456.04 g/mol
Exact Mass455.09
IUPAC NameN-(2-methoxy-5-methylphenyl)-5-(4-methylsulfanylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
SMILESCOc1ccc(C)cc1Nc1n[n+](-c2ccccc2)c(-c2ccc(SC)cc2)s1.[Cl-]
InChIInChI=1S/C23H22N3OS2.ClH/c1-16-9-14-21(27-2)20(15-16)24-23-25-26(18-7-5-4-6-8-18)22(29-23)17-10-12-19(28-3)13-11-17;/h4-15H,1-3H3,(H,24,25);1H/q+1;/p-1
InChIKeyMUCXVQDEUPMVNL-UHFFFAOYSA-M
XLogP2.87
TPSA38.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.04
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(E)-2-(3-methoxyphenyl)ethenyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
CID 10477295
5-anthracen-9-yl-N-(2-methoxy-5-methylphenyl)-4-methyl-1,3,4-thiadiazol-4-ium-2-amine chloride
CID 24789692
5-(3-ethoxy-4-methoxyphenyl)-N-(2-methoxy-5-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
CID 24789745
5-[4-(dimethylamino)phenyl]-N-(2-methoxy-5-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
CID 24792181
4-(4-fluorophenyl)-N-phenyl-5-(4-phenylmethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride
CID 24792218
5-[(E)-2-(4-methoxyphenyl)ethenyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
CID 10477293
5-[(E)-2-(4-ethoxyphenyl)ethenyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
CID 10906220
5-(2,6-dichlorophenyl)-N-(2-methoxy-5-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
CID 24789720
N-(4-ethylphenyl)-4-phenyl-5-(4-phenylmethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride
CID 24789726
N-(2-methoxy-5-methylphenyl)-5-(2-methoxynaphthalen-1-yl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
CID 24789730
5-(2,3-dichlorophenyl)-N-(2-methoxy-5-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
CID 24789749
N-[4-[5-(2-methoxy-5-methylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]phenyl]acetamide chloride
CID 24789753

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-methylphenyl)-5-(4-methylsulfanylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?
The IUPAC name of N-(2-methoxy-5-methylphenyl)-5-(4-methylsulfanylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride (CID 24789724) is N-(2-methoxy-5-methylphenyl)-5-(4-methylsulfanylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride.
What is the SMILES notation for N-(2-methoxy-5-methylphenyl)-5-(4-methylsulfanylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?
The canonical SMILES for N-(2-methoxy-5-methylphenyl)-5-(4-methylsulfanylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride is COc1ccc(C)cc1Nc1n[n+](-c2ccccc2)c(-c2ccc(SC)cc2)s1.[Cl-].
What is the InChIKey of N-(2-methoxy-5-methylphenyl)-5-(4-methylsulfanylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?
The InChIKey is MUCXVQDEUPMVNL-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H22N3OS2.ClH/c1-16-9-14-21(27-2)20(15-16)24-23-25-26(18-7-5-4-6-8-18)22(29-23)17-10-12-19(28-3)13-11-17;/h4-15H,1-3H3,(H,24,25);1H/q+1;/p-1.
What are the key properties of N-(2-methoxy-5-methylphenyl)-5-(4-methylsulfanylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?
N-(2-methoxy-5-methylphenyl)-5-(4-methylsulfanylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride has a molecular weight of 456.04 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-methylphenyl)-5-(4-methylsulfanylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride is sourced from PubChem (CID 24789724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).