2-[2-[(Z)-(2-methoxyethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetate

C13H16N3O4S- — CID 8001644

IUPAC2-[2-[(Z)-(2-methoxyethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetate
SMILESCOCCNC(=S)N/N=C\c1ccccc1OCC(=O)[O-]
InChIInChI=1S/C13H17N3O4S/c1-19-7-6-14-13(21)16-15-8-10-4-2-3-5-11(10)20-9-12(17)18/h2-5,8H,6-7,9H2,1H3,(H,17,18)(H2,14,16,21)/p-1/b15-8-
InChIKeyXDRXIVKYBMFWAE-NVNXTCNLSA-M
MW310.36 g/mol
LogP-0.74
Rot. Bonds8

About 2-[2-[(Z)-(2-methoxyethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetate

2-[2-[(Z)-(2-methoxyethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetate (PubChem CID 8001644) has the molecular formula C13H16N3O4S- and a molecular weight of 310.36 g/mol. Its IUPAC name is 2-[2-[(Z)-(2-methoxyethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetate.

Molecular Properties

Compound Name2-[2-[(Z)-(2-methoxyethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetate
PubChem CID8001644
Molecular FormulaC13H16N3O4S-
Molecular Weight310.36 g/mol
Exact Mass310.09
IUPAC Name2-[2-[(Z)-(2-methoxyethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetate
SMILESCOCCNC(=S)N/N=C\c1ccccc1OCC(=O)[O-]
InChIInChI=1S/C13H17N3O4S/c1-19-7-6-14-13(21)16-15-8-10-4-2-3-5-11(10)20-9-12(17)18/h2-5,8H,6-7,9H2,1H3,(H,17,18)(H2,14,16,21)/p-1/b15-8-
InChIKeyXDRXIVKYBMFWAE-NVNXTCNLSA-M
XLogP-0.74
TPSA95.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 5-0.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(Z)-[(2-methylphenyl)carbamothioylhydrazinylidene]methyl]phenoxy]acetate
CID 7933533
2-[2-[(Z)-(methoxycarbonylhydrazinylidene)methyl]phenoxy]acetate
CID 7341340
2-[2-[(Z)-(ethoxycarbonylhydrazinylidene)methyl]phenoxy]acetate
CID 7612645
2,3-dimethoxy-6-[(Z)-(2-methoxyethylcarbamothioylhydrazinylidene)methyl]benzoate
CID 8978984
N'-[(Z)-[2-[2-(3,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methoxyethyl)oxamide
CID 126160931
2-[2-[[(4-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 2306178
2-[2-[(Z)-[(4-propan-2-yloxybenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 9215630
2-[2-[(Z)-[[2-(benzylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 8989556
1-(2-methoxyethyl)-3-[(2,3,4-trihydroxyphenyl)methylideneamino]thiourea
CID 4056507
1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea
CID 135452581
methyl 2-[2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenoxy]acetate
CID 71670011
2-[2-[(E)-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 6870474

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(Z)-(2-methoxyethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetate?
The IUPAC name of 2-[2-[(Z)-(2-methoxyethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetate (CID 8001644) is 2-[2-[(Z)-(2-methoxyethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetate.
What is the SMILES notation for 2-[2-[(Z)-(2-methoxyethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetate?
The canonical SMILES for 2-[2-[(Z)-(2-methoxyethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetate is COCCNC(=S)N/N=C\c1ccccc1OCC(=O)[O-].
What is the InChIKey of 2-[2-[(Z)-(2-methoxyethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetate?
The InChIKey is XDRXIVKYBMFWAE-NVNXTCNLSA-M. The full InChI is InChI=1S/C13H17N3O4S/c1-19-7-6-14-13(21)16-15-8-10-4-2-3-5-11(10)20-9-12(17)18/h2-5,8H,6-7,9H2,1H3,(H,17,18)(H2,14,16,21)/p-1/b15-8-.
What are the key properties of 2-[2-[(Z)-(2-methoxyethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetate?
2-[2-[(Z)-(2-methoxyethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetate has a molecular weight of 310.36 g/mol, XLogP of -0.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(Z)-(2-methoxyethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetate is sourced from PubChem (CID 8001644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).