methyl 2-[2-[(Z)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]acetate

C12H15N3O4S — CID 71669999

IUPACmethyl 2-[2-[(Z)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]acetate
SMILESCOC(=O)COc1c(/C=N\NC(N)=S)cccc1OC
InChIInChI=1S/C12H15N3O4S/c1-17-9-5-3-4-8(6-14-15-12(13)20)11(9)19-7-10(16)18-2/h3-6H,7H2,1-2H3,(H3,13,15,20)/b14-6-
InChIKeyAQMDGACEKVWDLJ-NSIKDUERSA-N
MW297.34 g/mol
LogP0.41
Rot. Bonds6

About methyl 2-[2-[(Z)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]acetate

methyl 2-[2-[(Z)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]acetate (PubChem CID 71669999) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is methyl 2-[2-[(Z)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(Z)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]acetate
PubChem CID71669999
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC Namemethyl 2-[2-[(Z)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]acetate
SMILESCOC(=O)COc1c(/C=N\NC(N)=S)cccc1OC
InChIInChI=1S/C12H15N3O4S/c1-17-9-5-3-4-8(6-14-15-12(13)20)11(9)19-7-10(16)18-2/h3-6H,7H2,1-2H3,(H3,13,15,20)/b14-6-
InChIKeyAQMDGACEKVWDLJ-NSIKDUERSA-N
XLogP0.41
TPSA95.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 50.41
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl 2-[2-[(Z)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]acetate with MolForge

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Related Compounds

methyl 2-[2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenoxy]acetate
CID 71670011
4-[[2-[(Z)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126193703
[[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea
CID 168535031
[[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea
CID 168534891
methyl 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 168535781
methyl 2-[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-methoxyphenoxy]acetate
CID 6150314
[[3-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]methylideneamino]thiourea
CID 168535434
[[2-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]methylideneamino]thiourea
CID 168535446
[2-[(carbamothioylhydrazinylidene)methyl]-6-methoxyphenyl]oxidanium;platinum(2+)
CID 50910386
[(E)-[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]urea
CID 110340334
ethyl 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetate
CID 4279032
N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-2-(2-fluorophenoxy)acetamide
CID 6911040

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(Z)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]acetate?
The IUPAC name of methyl 2-[2-[(Z)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]acetate (CID 71669999) is methyl 2-[2-[(Z)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]acetate.
What is the SMILES notation for methyl 2-[2-[(Z)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]acetate?
The canonical SMILES for methyl 2-[2-[(Z)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]acetate is COC(=O)COc1c(/C=N\NC(N)=S)cccc1OC.
What is the InChIKey of methyl 2-[2-[(Z)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]acetate?
The InChIKey is AQMDGACEKVWDLJ-NSIKDUERSA-N. The full InChI is InChI=1S/C12H15N3O4S/c1-17-9-5-3-4-8(6-14-15-12(13)20)11(9)19-7-10(16)18-2/h3-6H,7H2,1-2H3,(H3,13,15,20)/b14-6-.
What are the key properties of methyl 2-[2-[(Z)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]acetate?
methyl 2-[2-[(Z)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]acetate has a molecular weight of 297.34 g/mol, XLogP of 0.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(Z)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]acetate is sourced from PubChem (CID 71669999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).