[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-ethoxyphenyl] cyclopropanecarboxylate

C21H23N3O3S — CID 168612616

IUPAC[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-ethoxyphenyl] cyclopropanecarboxylate
SMILESCCOc1cc(C=NN=C(N)SCc2ccccc2)ccc1OC(=O)C1CC1
InChIInChI=1S/C21H23N3O3S/c1-2-26-19-12-16(8-11-18(19)27-20(25)17-9-10-17)13-23-24-21(22)28-14-15-6-4-3-5-7-15/h3-8,11-13,17H,2,9-10,14H2,1H3,(H2,22,24)
InChIKeyZNUBOWNBQLDXAU-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.98
Rot. Bonds8

About [4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-ethoxyphenyl] cyclopropanecarboxylate

[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-ethoxyphenyl] cyclopropanecarboxylate (PubChem CID 168612616) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is [4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-ethoxyphenyl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-ethoxyphenyl] cyclopropanecarboxylate
PubChem CID168612616
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-ethoxyphenyl] cyclopropanecarboxylate
SMILESCCOc1cc(C=NN=C(N)SCc2ccccc2)ccc1OC(=O)C1CC1
InChIInChI=1S/C21H23N3O3S/c1-2-26-19-12-16(8-11-18(19)27-20(25)17-9-10-17)13-23-24-21(22)28-14-15-6-4-3-5-7-15/h3-8,11-13,17H,2,9-10,14H2,1H3,(H2,22,24)
InChIKeyZNUBOWNBQLDXAU-UHFFFAOYSA-N
XLogP3.98
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.98
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 168612691
benzyl N'-[(3-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168610950
[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate
CID 168612696
benzyl N'-[[4-[2-(benzylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]carbamimidothioate
CID 168612911
[4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenyl] cyclohexanecarboxylate
CID 168590619
benzyl N'-[[3-ethoxy-4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate
CID 168613084
benzyl N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]carbamimidothioate
CID 168611723
ethyl 2-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenoxy]acetate
CID 168612365
[5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-phenylmethoxyphenyl]boronic acid
CID 168613840
methyl 4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-3-ethoxybenzoate
CID 168613144
2-[5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-methoxyphenoxy]-2-phenylacetic acid
CID 168613507
benzyl N'-[[3-(3-cyanopropoxy)-4-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168612568

Frequently Asked Questions

What is the IUPAC name of [4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-ethoxyphenyl] cyclopropanecarboxylate?
The IUPAC name of [4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-ethoxyphenyl] cyclopropanecarboxylate (CID 168612616) is [4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-ethoxyphenyl] cyclopropanecarboxylate.
What is the SMILES notation for [4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-ethoxyphenyl] cyclopropanecarboxylate?
The canonical SMILES for [4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-ethoxyphenyl] cyclopropanecarboxylate is CCOc1cc(C=NN=C(N)SCc2ccccc2)ccc1OC(=O)C1CC1.
What is the InChIKey of [4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-ethoxyphenyl] cyclopropanecarboxylate?
The InChIKey is ZNUBOWNBQLDXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-2-26-19-12-16(8-11-18(19)27-20(25)17-9-10-17)13-23-24-21(22)28-14-15-6-4-3-5-7-15/h3-8,11-13,17H,2,9-10,14H2,1H3,(H2,22,24).
What are the key properties of [4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-ethoxyphenyl] cyclopropanecarboxylate?
[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-ethoxyphenyl] cyclopropanecarboxylate has a molecular weight of 397.50 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-ethoxyphenyl] cyclopropanecarboxylate is sourced from PubChem (CID 168612616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).