ethyl 2-amino-2-(4-chlorobenzenecarbothioyl)iminoacetate

C11H11ClN2O2S — CID 143009591

IUPACethyl 2-amino-2-(4-chlorobenzenecarbothioyl)iminoacetate
SMILESCCOC(=O)/C(N)=N/C(=S)c1ccc(Cl)cc1
InChIInChI=1S/C11H11ClN2O2S/c1-2-16-11(15)9(13)14-10(17)7-3-5-8(12)6-4-7/h3-6H,2H2,1H3,(H2,13,14,17)
InChIKeyXINLIJUYTAPHMB-UHFFFAOYSA-N
MW270.74 g/mol
LogP1.94
Rot. Bonds2

About ethyl 2-amino-2-(4-chlorobenzenecarbothioyl)iminoacetate

ethyl 2-amino-2-(4-chlorobenzenecarbothioyl)iminoacetate (PubChem CID 143009591) has the molecular formula C11H11ClN2O2S and a molecular weight of 270.74 g/mol. Its IUPAC name is ethyl 2-amino-2-(4-chlorobenzenecarbothioyl)iminoacetate.

Molecular Properties

Compound Nameethyl 2-amino-2-(4-chlorobenzenecarbothioyl)iminoacetate
PubChem CID143009591
Molecular FormulaC11H11ClN2O2S
Molecular Weight270.74 g/mol
Exact Mass270.02
IUPAC Nameethyl 2-amino-2-(4-chlorobenzenecarbothioyl)iminoacetate
SMILESCCOC(=O)/C(N)=N/C(=S)c1ccc(Cl)cc1
InChIInChI=1S/C11H11ClN2O2S/c1-2-16-11(15)9(13)14-10(17)7-3-5-8(12)6-4-7/h3-6H,2H2,1H3,(H2,13,14,17)
InChIKeyXINLIJUYTAPHMB-UHFFFAOYSA-N
XLogP1.94
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.74
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 2-(4-chlorobenzenecarbothioyl)sulfanyl-2-methylpropanoate
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ethyl 4-[(4-chlorophenyl)methyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-2-(4-chlorobenzenecarbothioyl)iminoacetate?
The IUPAC name of ethyl 2-amino-2-(4-chlorobenzenecarbothioyl)iminoacetate (CID 143009591) is ethyl 2-amino-2-(4-chlorobenzenecarbothioyl)iminoacetate.
What is the SMILES notation for ethyl 2-amino-2-(4-chlorobenzenecarbothioyl)iminoacetate?
The canonical SMILES for ethyl 2-amino-2-(4-chlorobenzenecarbothioyl)iminoacetate is CCOC(=O)/C(N)=N/C(=S)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-amino-2-(4-chlorobenzenecarbothioyl)iminoacetate?
The InChIKey is XINLIJUYTAPHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O2S/c1-2-16-11(15)9(13)14-10(17)7-3-5-8(12)6-4-7/h3-6H,2H2,1H3,(H2,13,14,17).
What are the key properties of ethyl 2-amino-2-(4-chlorobenzenecarbothioyl)iminoacetate?
ethyl 2-amino-2-(4-chlorobenzenecarbothioyl)iminoacetate has a molecular weight of 270.74 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-2-(4-chlorobenzenecarbothioyl)iminoacetate is sourced from PubChem (CID 143009591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).