N-(2,3-dimethylphenyl)-4-(4-methoxyphenyl)-1,3-thiazol-3-ium-2-amine

C18H19N2OS+ — CID 3582295

IUPACN-(2,3-dimethylphenyl)-4-(4-methoxyphenyl)-1,3-thiazol-3-ium-2-amine
SMILESCOc1ccc(-c2csc(Nc3cccc(C)c3C)[nH+]2)cc1
InChIInChI=1S/C18H18N2OS/c1-12-5-4-6-16(13(12)2)19-18-20-17(11-22-18)14-7-9-15(21-3)10-8-14/h4-11H,1-3H3,(H,19,20)/p+1
InChIKeyUNHATFBMIMMOQC-UHFFFAOYSA-O
MW311.43 g/mol
LogP4.60
Rot. Bonds4

About N-(2,3-dimethylphenyl)-4-(4-methoxyphenyl)-1,3-thiazol-3-ium-2-amine

N-(2,3-dimethylphenyl)-4-(4-methoxyphenyl)-1,3-thiazol-3-ium-2-amine (PubChem CID 3582295) has the molecular formula C18H19N2OS+ and a molecular weight of 311.43 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-4-(4-methoxyphenyl)-1,3-thiazol-3-ium-2-amine.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-4-(4-methoxyphenyl)-1,3-thiazol-3-ium-2-amine
PubChem CID3582295
Molecular FormulaC18H19N2OS+
Molecular Weight311.43 g/mol
Exact Mass311.12
IUPAC NameN-(2,3-dimethylphenyl)-4-(4-methoxyphenyl)-1,3-thiazol-3-ium-2-amine
SMILESCOc1ccc(-c2csc(Nc3cccc(C)c3C)[nH+]2)cc1
InChIInChI=1S/C18H18N2OS/c1-12-5-4-6-16(13(12)2)19-18-20-17(11-22-18)14-7-9-15(21-3)10-8-14/h4-11H,1-3H3,(H,19,20)/p+1
InChIKeyUNHATFBMIMMOQC-UHFFFAOYSA-O
XLogP4.60
TPSA35.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_D(8)', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dimethylphenyl)-6-methoxy-2-methylquinolin-1-ium-4-amine chloride
CID 44657231
4-(4-methoxyphenyl)-N-(2-methylphenyl)-1,3-thiazol-2-amine
CID 853927
N'-(2,3-dimethylphenyl)-N-(4-methoxyphenyl)ethane-1,2-diamine
CID 54805936
N-(2,3-dimethylphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 16578352
N-(2,3-dimethylphenyl)-5-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 27914421
N'-(2,3-dimethylphenyl)-N-(4-methoxyphenyl)oxamide
CID 44995875
1-(4-chlorophenyl)-3-(2,3-dimethylanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593544
3-(2,3-dimethylanilino)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110586852
5-N-(2,3-dimethylphenyl)-3-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112963838
4-N-(2,3-dimethylphenyl)-2-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-2,4-diamine
CID 112899539
N-[6-(2,3-dimethylanilino)-3-pyridinyl]-4-methoxybenzamide
CID 113017268
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8824750

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-4-(4-methoxyphenyl)-1,3-thiazol-3-ium-2-amine?
The IUPAC name of N-(2,3-dimethylphenyl)-4-(4-methoxyphenyl)-1,3-thiazol-3-ium-2-amine (CID 3582295) is N-(2,3-dimethylphenyl)-4-(4-methoxyphenyl)-1,3-thiazol-3-ium-2-amine.
What is the SMILES notation for N-(2,3-dimethylphenyl)-4-(4-methoxyphenyl)-1,3-thiazol-3-ium-2-amine?
The canonical SMILES for N-(2,3-dimethylphenyl)-4-(4-methoxyphenyl)-1,3-thiazol-3-ium-2-amine is COc1ccc(-c2csc(Nc3cccc(C)c3C)[nH+]2)cc1.
What is the InChIKey of N-(2,3-dimethylphenyl)-4-(4-methoxyphenyl)-1,3-thiazol-3-ium-2-amine?
The InChIKey is UNHATFBMIMMOQC-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18N2OS/c1-12-5-4-6-16(13(12)2)19-18-20-17(11-22-18)14-7-9-15(21-3)10-8-14/h4-11H,1-3H3,(H,19,20)/p+1.
What are the key properties of N-(2,3-dimethylphenyl)-4-(4-methoxyphenyl)-1,3-thiazol-3-ium-2-amine?
N-(2,3-dimethylphenyl)-4-(4-methoxyphenyl)-1,3-thiazol-3-ium-2-amine has a molecular weight of 311.43 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-4-(4-methoxyphenyl)-1,3-thiazol-3-ium-2-amine is sourced from PubChem (CID 3582295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).