2-[2-[(Z)-[(2-methylphenyl)carbamothioylhydrazinylidene]methyl]phenoxy]acetate

C17H16N3O3S- — CID 7933533

IUPAC2-[2-[(Z)-[(2-methylphenyl)carbamothioylhydrazinylidene]methyl]phenoxy]acetate
SMILESCc1ccccc1NC(=S)N/N=C\c1ccccc1OCC(=O)[O-]
InChIInChI=1S/C17H17N3O3S/c1-12-6-2-4-8-14(12)19-17(24)20-18-10-13-7-3-5-9-15(13)23-11-16(21)22/h2-10H,11H2,1H3,(H,21,22)(H2,19,20,24)/p-1/b18-10-
InChIKeyIOLJMXCCZRPHHA-ZDLGFXPLSA-M
MW342.40 g/mol
LogP1.44
Rot. Bonds6

About 2-[2-[(Z)-[(2-methylphenyl)carbamothioylhydrazinylidene]methyl]phenoxy]acetate

2-[2-[(Z)-[(2-methylphenyl)carbamothioylhydrazinylidene]methyl]phenoxy]acetate (PubChem CID 7933533) has the molecular formula C17H16N3O3S- and a molecular weight of 342.40 g/mol. Its IUPAC name is 2-[2-[(Z)-[(2-methylphenyl)carbamothioylhydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Name2-[2-[(Z)-[(2-methylphenyl)carbamothioylhydrazinylidene]methyl]phenoxy]acetate
PubChem CID7933533
Molecular FormulaC17H16N3O3S-
Molecular Weight342.40 g/mol
Exact Mass342.09
IUPAC Name2-[2-[(Z)-[(2-methylphenyl)carbamothioylhydrazinylidene]methyl]phenoxy]acetate
SMILESCc1ccccc1NC(=S)N/N=C\c1ccccc1OCC(=O)[O-]
InChIInChI=1S/C17H17N3O3S/c1-12-6-2-4-8-14(12)19-17(24)20-18-10-13-7-3-5-9-15(13)23-11-16(21)22/h2-10H,11H2,1H3,(H,21,22)(H2,19,20,24)/p-1/b18-10-
InChIKeyIOLJMXCCZRPHHA-ZDLGFXPLSA-M
XLogP1.44
TPSA85.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-[(Z)-[(2-methylphenyl)carbamothioylhydrazinylidene]methyl]phenoxy]acetate 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-[2-[(Z)-(2-methoxyethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetate
CID 8001644
2-[2-[(Z)-(methoxycarbonylhydrazinylidene)methyl]phenoxy]acetate
CID 7341340
2-[2-[(Z)-(ethoxycarbonylhydrazinylidene)methyl]phenoxy]acetate
CID 7612645
2-[2-[(Z)-[[2-(2-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 8989610
N'-[(Z)-[2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 126157864
N'-[(Z)-[2-[2-(3,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylphenyl)oxamide
CID 126161723
N-(2-ethoxyphenyl)-N'-[(Z)-[2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126260646
N-cyclopropyl-N'-[(Z)-[2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126262178
2-[2-[[(4-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 2306178
N'-[(Z)-[2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2,3-dimethylphenyl)oxamide
CID 126165878
2-[2-[(Z)-[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 8989560
N'-[[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-methylphenyl)oxamide
CID 4005945

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(Z)-[(2-methylphenyl)carbamothioylhydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of 2-[2-[(Z)-[(2-methylphenyl)carbamothioylhydrazinylidene]methyl]phenoxy]acetate (CID 7933533) is 2-[2-[(Z)-[(2-methylphenyl)carbamothioylhydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for 2-[2-[(Z)-[(2-methylphenyl)carbamothioylhydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for 2-[2-[(Z)-[(2-methylphenyl)carbamothioylhydrazinylidene]methyl]phenoxy]acetate is Cc1ccccc1NC(=S)N/N=C\c1ccccc1OCC(=O)[O-].
What is the InChIKey of 2-[2-[(Z)-[(2-methylphenyl)carbamothioylhydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is IOLJMXCCZRPHHA-ZDLGFXPLSA-M. The full InChI is InChI=1S/C17H17N3O3S/c1-12-6-2-4-8-14(12)19-17(24)20-18-10-13-7-3-5-9-15(13)23-11-16(21)22/h2-10H,11H2,1H3,(H,21,22)(H2,19,20,24)/p-1/b18-10-.
What are the key properties of 2-[2-[(Z)-[(2-methylphenyl)carbamothioylhydrazinylidene]methyl]phenoxy]acetate?
2-[2-[(Z)-[(2-methylphenyl)carbamothioylhydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 342.40 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(Z)-[(2-methylphenyl)carbamothioylhydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 7933533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).