methyl 4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-3-ethoxybenzoate

C19H21N3O3S — CID 168613144

IUPACmethyl 4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-3-ethoxybenzoate
SMILESCCOc1cc(C(=O)OC)ccc1C=NN=C(N)SCc1ccccc1
InChIInChI=1S/C19H21N3O3S/c1-3-25-17-11-15(18(23)24-2)9-10-16(17)12-21-22-19(20)26-13-14-7-5-4-6-8-14/h4-12H,3,13H2,1-2H3,(H2,20,22)
InChIKeyLRZBWAWKYXHTSX-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.45
Rot. Bonds7

About methyl 4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-3-ethoxybenzoate

methyl 4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-3-ethoxybenzoate (PubChem CID 168613144) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is methyl 4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-3-ethoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-3-ethoxybenzoate
PubChem CID168613144
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Namemethyl 4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-3-ethoxybenzoate
SMILESCCOc1cc(C(=O)OC)ccc1C=NN=C(N)SCc1ccccc1
InChIInChI=1S/C19H21N3O3S/c1-3-25-17-11-15(18(23)24-2)9-10-16(17)12-21-22-19(20)26-13-14-7-5-4-6-8-14/h4-12H,3,13H2,1-2H3,(H2,20,22)
InChIKeyLRZBWAWKYXHTSX-UHFFFAOYSA-N
XLogP3.45
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.45
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

benzyl N'-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 168610989
[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 168612691
benzyl N'-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168612405
benzyl N'-[(3-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168610950
benzyl N'-[(3-chloro-4-ethoxy-2-fluorophenyl)methylideneamino]carbamimidothioate
CID 168613142
benzyl N'-[[4-(2-anilino-2-oxoethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]carbamimidothioate
CID 168612968
[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate
CID 168612696
benzyl N'-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]carbamimidothioate
CID 168613043
benzyl N'-[(2-butoxyphenyl)methylideneamino]carbamimidothioate
CID 168612618
methyl 3-[2-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-methoxyphenoxy]ethoxy]benzoate
CID 168612803
benzyl N'-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]carbamimidothioate
CID 168612660
benzyl N'-[(3-ethoxy-2,4-difluorophenyl)methylideneamino]carbamimidothioate
CID 168611269

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-3-ethoxybenzoate?
The IUPAC name of methyl 4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-3-ethoxybenzoate (CID 168613144) is methyl 4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-3-ethoxybenzoate.
What is the SMILES notation for methyl 4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-3-ethoxybenzoate?
The canonical SMILES for methyl 4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-3-ethoxybenzoate is CCOc1cc(C(=O)OC)ccc1C=NN=C(N)SCc1ccccc1.
What is the InChIKey of methyl 4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-3-ethoxybenzoate?
The InChIKey is LRZBWAWKYXHTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-3-25-17-11-15(18(23)24-2)9-10-16(17)12-21-22-19(20)26-13-14-7-5-4-6-8-14/h4-12H,3,13H2,1-2H3,(H2,20,22).
What are the key properties of methyl 4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-3-ethoxybenzoate?
methyl 4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-3-ethoxybenzoate has a molecular weight of 371.46 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-3-ethoxybenzoate is sourced from PubChem (CID 168613144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).