methyl 2-[4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetate

C13H17N3O3S — CID 3606509

IUPACmethyl 2-[4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetate
SMILESCCNC(=S)NN=Cc1ccc(OCC(=O)OC)cc1
InChIInChI=1S/C13H17N3O3S/c1-3-14-13(20)16-15-8-10-4-6-11(7-5-10)19-9-12(17)18-2/h4-8H,3,9H2,1-2H3,(H2,14,16,20)
InChIKeyOFZCZZYCXJGADA-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.06
Rot. Bonds6

About methyl 2-[4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetate

methyl 2-[4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetate (PubChem CID 3606509) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is methyl 2-[4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetate
PubChem CID3606509
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Namemethyl 2-[4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetate
SMILESCCNC(=S)NN=Cc1ccc(OCC(=O)OC)cc1
InChIInChI=1S/C13H17N3O3S/c1-3-14-13(20)16-15-8-10-4-6-11(7-5-10)19-9-12(17)18-2/h4-8H,3,9H2,1-2H3,(H2,14,16,20)
InChIKeyOFZCZZYCXJGADA-UHFFFAOYSA-N
XLogP1.06
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.06
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

2-[4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 5453155
1-[(E)-(4-butoxyphenyl)methylideneamino]-3-ethylthiourea
CID 7728683
1-ethyl-3-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]thiourea
CID 7710540
methyl 2-[4-[(E)-(2-methylpropanoylhydrazinylidene)methyl]phenoxy]acetate
CID 94833193
1-ethyl-3-[[4-(3-methylbutoxy)phenyl]methylideneamino]thiourea
CID 3959164
[4-[(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate
CID 5006499
methyl 2-[4-[(E)-[(4-propoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 133169409
1-[(Z)-[4-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-3-ethylthiourea
CID 126378381
methyl 2-[4-[(E)-[(4-fluorobenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 94833156
N'-[(E)-(4-ethoxyphenyl)methylideneamino]-N-ethyloxamide
CID 21212730
methyl 2-[4-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 4036375
[4-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 4-fluorobenzoate
CID 110341082

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetate (CID 3606509) is methyl 2-[4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetate is CCNC(=S)NN=Cc1ccc(OCC(=O)OC)cc1.
What is the InChIKey of methyl 2-[4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetate?
The InChIKey is OFZCZZYCXJGADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-3-14-13(20)16-15-8-10-4-6-11(7-5-10)19-9-12(17)18-2/h4-8H,3,9H2,1-2H3,(H2,14,16,20).
What are the key properties of methyl 2-[4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetate?
methyl 2-[4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetate has a molecular weight of 295.36 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetate is sourced from PubChem (CID 3606509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).