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

C11H13N3O3S — CID 71670011

IUPACmethyl 2-[2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenoxy]acetate
SMILESCOC(=O)COc1ccccc1/C=N\NC(N)=S
InChIInChI=1S/C11H13N3O3S/c1-16-10(15)7-17-9-5-3-2-4-8(9)6-13-14-11(12)18/h2-6H,7H2,1H3,(H3,12,14,18)/b13-6-
InChIKeyXAZQVJSKVNLIJN-MLPAPPSSSA-N
MW267.31 g/mol
LogP0.41
Rot. Bonds5

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

methyl 2-[2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenoxy]acetate (PubChem CID 71670011) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is methyl 2-[2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenoxy]acetate
PubChem CID71670011
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC Namemethyl 2-[2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenoxy]acetate
SMILESCOC(=O)COc1ccccc1/C=N\NC(N)=S
InChIInChI=1S/C11H13N3O3S/c1-16-10(15)7-17-9-5-3-2-4-8(9)6-13-14-11(12)18/h2-6H,7H2,1H3,(H3,12,14,18)/b13-6-
InChIKeyXAZQVJSKVNLIJN-MLPAPPSSSA-N
XLogP0.41
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 50.41
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'}

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Related Compounds

methyl 2-[2-[(Z)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]acetate
CID 71669999
[(E)-[2-[[2,4,5-tris[[2-[(E)-(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methylideneamino]thiourea
CID 139236029
[[2-(cyanomethoxy)phenyl]methylideneamino]thiourea
CID 57364675
methyl 1-[[2-[(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]pyrazole-3-carboxylate
CID 168535752
methyl 2-(2-formylphenoxy)acetate
CID 5151625
[(Z)-[2-[(3-methoxyphenyl)methoxy]phenyl]methylideneamino]thiourea
CID 6182583
2-[2-[(Z)-(methoxycarbonylhydrazinylidene)methyl]phenoxy]acetate
CID 7341340
2-(2-methoxyphenoxy)-N-[(E)-(2-propoxyphenyl)methylideneamino]acetamide
CID 6872121
methyl 2-[2-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 5433413
ethyl 2-[2-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3510174
[(E)-[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 6876815
N-[(E)-[2-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-3-methoxybenzamide
CID 126273932

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenoxy]acetate (CID 71670011) is methyl 2-[2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenoxy]acetate is COC(=O)COc1ccccc1/C=N\NC(N)=S.
What is the InChIKey of methyl 2-[2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenoxy]acetate?
The InChIKey is XAZQVJSKVNLIJN-MLPAPPSSSA-N. The full InChI is InChI=1S/C11H13N3O3S/c1-16-10(15)7-17-9-5-3-2-4-8(9)6-13-14-11(12)18/h2-6H,7H2,1H3,(H3,12,14,18)/b13-6-.
What are the key properties of methyl 2-[2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenoxy]acetate?
methyl 2-[2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenoxy]acetate has a molecular weight of 267.31 g/mol, XLogP of 0.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenoxy]acetate is sourced from PubChem (CID 71670011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).