ethyl 4-[[amino(ethylsulfanyl)methylidene]amino]benzoate

C12H16N2O2S — CID 10514976

IUPACethyl 4-[[amino(ethylsulfanyl)methylidene]amino]benzoate
SMILESCCOC(=O)c1ccc(/N=C(/N)SCC)cc1
InChIInChI=1S/C12H16N2O2S/c1-3-16-11(15)9-5-7-10(8-6-9)14-12(13)17-4-2/h5-8H,3-4H2,1-2H3,(H2,13,14)
InChIKeyDQZFMLXKFXWTBT-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.56
Rot. Bonds4

About ethyl 4-[[amino(ethylsulfanyl)methylidene]amino]benzoate

ethyl 4-[[amino(ethylsulfanyl)methylidene]amino]benzoate (PubChem CID 10514976) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is ethyl 4-[[amino(ethylsulfanyl)methylidene]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[amino(ethylsulfanyl)methylidene]amino]benzoate
PubChem CID10514976
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Nameethyl 4-[[amino(ethylsulfanyl)methylidene]amino]benzoate
SMILESCCOC(=O)c1ccc(/N=C(/N)SCC)cc1
InChIInChI=1S/C12H16N2O2S/c1-3-16-11(15)9-5-7-10(8-6-9)14-12(13)17-4-2/h5-8H,3-4H2,1-2H3,(H2,13,14)
InChIKeyDQZFMLXKFXWTBT-UHFFFAOYSA-N
XLogP2.56
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[amino(ethylsulfanyl)methylidene]amino]benzoate?
The IUPAC name of ethyl 4-[[amino(ethylsulfanyl)methylidene]amino]benzoate (CID 10514976) is ethyl 4-[[amino(ethylsulfanyl)methylidene]amino]benzoate.
What is the SMILES notation for ethyl 4-[[amino(ethylsulfanyl)methylidene]amino]benzoate?
The canonical SMILES for ethyl 4-[[amino(ethylsulfanyl)methylidene]amino]benzoate is CCOC(=O)c1ccc(/N=C(/N)SCC)cc1.
What is the InChIKey of ethyl 4-[[amino(ethylsulfanyl)methylidene]amino]benzoate?
The InChIKey is DQZFMLXKFXWTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-3-16-11(15)9-5-7-10(8-6-9)14-12(13)17-4-2/h5-8H,3-4H2,1-2H3,(H2,13,14).
What are the key properties of ethyl 4-[[amino(ethylsulfanyl)methylidene]amino]benzoate?
ethyl 4-[[amino(ethylsulfanyl)methylidene]amino]benzoate has a molecular weight of 252.34 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[amino(ethylsulfanyl)methylidene]amino]benzoate is sourced from PubChem (CID 10514976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).