ethyl 2-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenoxy]acetate

C19H21N3O3S — CID 168612365

IUPACethyl 2-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(C=NN=C(N)SCc2ccccc2)cc1
InChIInChI=1S/C19H21N3O3S/c1-2-24-18(23)13-25-17-10-8-15(9-11-17)12-21-22-19(20)26-14-16-6-4-3-5-7-16/h3-12H,2,13-14H2,1H3,(H2,20,22)
InChIKeyBSFHUEHBQQRBRJ-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.21
Rot. Bonds8

About ethyl 2-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenoxy]acetate

ethyl 2-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 168612365) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is ethyl 2-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenoxy]acetate
PubChem CID168612365
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Nameethyl 2-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(C=NN=C(N)SCc2ccccc2)cc1
InChIInChI=1S/C19H21N3O3S/c1-2-24-18(23)13-25-17-10-8-15(9-11-17)12-21-22-19(20)26-14-16-6-4-3-5-7-16/h3-12H,2,13-14H2,1H3,(H2,20,22)
InChIKeyBSFHUEHBQQRBRJ-UHFFFAOYSA-N
XLogP3.21
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.21
H-Bond Donors ≤ 51
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'}

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Related Compounds

methyl 2-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenoxy]acetate
CID 168611301
benzyl N'-[[4-(2-phenylethoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612342
benzyl N'-[[4-(4-ethylphenoxy)phenyl]methylideneamino]carbamimidothioate
CID 168613640
benzyl N'-[[4-(3-fluoropropoxy)phenyl]methylideneamino]carbamimidothioate
CID 168613859
benzyl N'-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]carbamimidothioate
CID 168611125
benzyl N'-[[3-ethoxy-4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate
CID 168613084
[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 168612676
benzyl N'-[(3-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168610950
3-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl]propanoic acid
CID 168612488
ethyl 5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-1-benzofuran-2-carboxylate
CID 168613442
benzyl N'-[(4-cyanophenyl)methylideneamino]carbamimidothioate
CID 168600585
[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 168612691

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenoxy]acetate (CID 168612365) is ethyl 2-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenoxy]acetate is CCOC(=O)COc1ccc(C=NN=C(N)SCc2ccccc2)cc1.
What is the InChIKey of ethyl 2-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is BSFHUEHBQQRBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-2-24-18(23)13-25-17-10-8-15(9-11-17)12-21-22-19(20)26-14-16-6-4-3-5-7-16/h3-12H,2,13-14H2,1H3,(H2,20,22).
What are the key properties of ethyl 2-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenoxy]acetate?
ethyl 2-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 371.46 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 168612365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).