[4-[(E)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate

C23H22N4O3S — CID 18275337

IUPAC[4-[(E)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate
SMILESCOc1cc(/C=N/NC(=S)Nc2c(C)cccc2C)ccc1OC(=O)c1cccnc1
InChIInChI=1S/C23H22N4O3S/c1-15-6-4-7-16(2)21(15)26-23(31)27-25-13-17-9-10-19(20(12-17)29-3)30-22(28)18-8-5-11-24-14-18/h4-14H,1-3H3,(H2,26,27,31)/b25-13+
InChIKeyLDIMITHNRWPLKG-DHRITJCHSA-N
MW434.52 g/mol
LogP4.25
Rot. Bonds6

About [4-[(E)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate

[4-[(E)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate (PubChem CID 18275337) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is [4-[(E)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[4-[(E)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate
PubChem CID18275337
Molecular FormulaC23H22N4O3S
Molecular Weight434.52 g/mol
Exact Mass434.14
IUPAC Name[4-[(E)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate
SMILESCOc1cc(/C=N/NC(=S)Nc2c(C)cccc2C)ccc1OC(=O)c1cccnc1
InChIInChI=1S/C23H22N4O3S/c1-15-6-4-7-16(2)21(15)26-23(31)27-25-13-17-9-10-19(20(12-17)29-3)30-22(28)18-8-5-11-24-14-18/h4-14H,1-3H3,(H2,26,27,31)/b25-13+
InChIKeyLDIMITHNRWPLKG-DHRITJCHSA-N
XLogP4.25
TPSA84.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [4-[(E)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-methoxy-4-[(Z)-[(2-methylphenyl)hydrazinylidene]methyl]phenyl] pyridine-3-carboxylate
CID 9014749
[4-[(Z)-[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate
CID 29225530
[4-[(Z)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate
CID 7428985
[2-methoxy-4-[[(2,4,6-trichlorophenyl)hydrazinylidene]methyl]phenyl] pyridine-3-carboxylate
CID 4031795
[4-[[(2,5-dimethylphenyl)sulfonylhydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate
CID 2643303
[2-methoxy-4-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] furan-2-carboxylate
CID 6896381
[4-[(E)-[[2-(2-fluorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate
CID 6911090
[4-[(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate
CID 4091558
[4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate
CID 6007667
N-[(E)-[3-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]pyridine-3-carboxamide
CID 6905897
[4-[(Z)-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]iminomethyl]-2-methoxyphenyl] pyridine-3-carboxylate
CID 9295306
[4-[[[2-(2,6-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 4110077

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate?
The IUPAC name of [4-[(E)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate (CID 18275337) is [4-[(E)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate.
What is the SMILES notation for [4-[(E)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate?
The canonical SMILES for [4-[(E)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate is COc1cc(/C=N/NC(=S)Nc2c(C)cccc2C)ccc1OC(=O)c1cccnc1.
What is the InChIKey of [4-[(E)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate?
The InChIKey is LDIMITHNRWPLKG-DHRITJCHSA-N. The full InChI is InChI=1S/C23H22N4O3S/c1-15-6-4-7-16(2)21(15)26-23(31)27-25-13-17-9-10-19(20(12-17)29-3)30-22(28)18-8-5-11-24-14-18/h4-14H,1-3H3,(H2,26,27,31)/b25-13+.
What are the key properties of [4-[(E)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate?
[4-[(E)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate has a molecular weight of 434.52 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate is sourced from PubChem (CID 18275337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).