methyl (1E)-N-[methoxy-(4-methylphenoxy)phosphoryl]oxyethanimidothioate

C11H16NO4PS — CID 177418869

IUPACmethyl (1E)-N-[methoxy-(4-methylphenoxy)phosphoryl]oxyethanimidothioate
SMILESCOP(=O)(O/N=C(\C)SC)Oc1ccc(C)cc1
InChIInChI=1S/C11H16NO4PS/c1-9-5-7-11(8-6-9)15-17(13,14-3)16-12-10(2)18-4/h5-8H,1-4H3/b12-10+
InChIKeyYFELBANKTQZDNZ-ZRDIBKRKSA-N
MW289.29 g/mol
LogP3.84
Rot. Bonds5

About methyl (1E)-N-[methoxy-(4-methylphenoxy)phosphoryl]oxyethanimidothioate

methyl (1E)-N-[methoxy-(4-methylphenoxy)phosphoryl]oxyethanimidothioate (PubChem CID 177418869) has the molecular formula C11H16NO4PS and a molecular weight of 289.29 g/mol. Its IUPAC name is methyl (1E)-N-[methoxy-(4-methylphenoxy)phosphoryl]oxyethanimidothioate.

Molecular Properties

Compound Namemethyl (1E)-N-[methoxy-(4-methylphenoxy)phosphoryl]oxyethanimidothioate
PubChem CID177418869
Molecular FormulaC11H16NO4PS
Molecular Weight289.29 g/mol
Exact Mass289.05
IUPAC Namemethyl (1E)-N-[methoxy-(4-methylphenoxy)phosphoryl]oxyethanimidothioate
SMILESCOP(=O)(O/N=C(\C)SC)Oc1ccc(C)cc1
InChIInChI=1S/C11H16NO4PS/c1-9-5-7-11(8-6-9)15-17(13,14-3)16-12-10(2)18-4/h5-8H,1-4H3/b12-10+
InChIKeyYFELBANKTQZDNZ-ZRDIBKRKSA-N
XLogP3.84
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze methyl (1E)-N-[methoxy-(4-methylphenoxy)phosphoryl]oxyethanimidothioate 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

alumane;tris(4-methylphenyl) phosphate
CID 174515145
propan-2-one;tris(4-methylphenyl) phosphate
CID 174813500
CID 67928069
CID 67928069
potassium;tris(4-methylphenyl) phosphate;hydroxide
CID 174496858
magnesium;hydride;tris(4-methylphenyl) phosphate;hydrate
CID 174887433
bromosilver;tris(4-methylphenyl) phosphate
CID 160750734
dimethyl (4-methylsulfanylphenyl) phosphate
CID 18621
guanidine;tris(4-methylphenyl) phosphate
CID 174666198
phosphane;toluene;tris(4-methylphenyl) phosphate
CID 174780214
prop-1-ene;tris(4-methylphenyl) phosphate
CID 174447332
isocyanic acid;tris(4-methylphenyl) phosphate
CID 174832408
bis(4-methylphenoxy)phosphoryl 4-methylbenzenecarboperoxoate
CID 172679442

Frequently Asked Questions

What is the IUPAC name of methyl (1E)-N-[methoxy-(4-methylphenoxy)phosphoryl]oxyethanimidothioate?
The IUPAC name of methyl (1E)-N-[methoxy-(4-methylphenoxy)phosphoryl]oxyethanimidothioate (CID 177418869) is methyl (1E)-N-[methoxy-(4-methylphenoxy)phosphoryl]oxyethanimidothioate.
What is the SMILES notation for methyl (1E)-N-[methoxy-(4-methylphenoxy)phosphoryl]oxyethanimidothioate?
The canonical SMILES for methyl (1E)-N-[methoxy-(4-methylphenoxy)phosphoryl]oxyethanimidothioate is COP(=O)(O/N=C(\C)SC)Oc1ccc(C)cc1.
What is the InChIKey of methyl (1E)-N-[methoxy-(4-methylphenoxy)phosphoryl]oxyethanimidothioate?
The InChIKey is YFELBANKTQZDNZ-ZRDIBKRKSA-N. The full InChI is InChI=1S/C11H16NO4PS/c1-9-5-7-11(8-6-9)15-17(13,14-3)16-12-10(2)18-4/h5-8H,1-4H3/b12-10+.
What are the key properties of methyl (1E)-N-[methoxy-(4-methylphenoxy)phosphoryl]oxyethanimidothioate?
methyl (1E)-N-[methoxy-(4-methylphenoxy)phosphoryl]oxyethanimidothioate has a molecular weight of 289.29 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1E)-N-[methoxy-(4-methylphenoxy)phosphoryl]oxyethanimidothioate is sourced from PubChem (CID 177418869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).