S-[2-[(2-anilino-2-oxoacetyl)amino]ethyl] ethanethioate

C12H14N2O3S — CID 10945372

IUPACS-[2-[(2-anilino-2-oxoacetyl)amino]ethyl] ethanethioate
SMILESCC(=O)SCCNC(=O)C(=O)Nc1ccccc1
InChIInChI=1S/C12H14N2O3S/c1-9(15)18-8-7-13-11(16)12(17)14-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,16)(H,14,17)
InChIKeyFAUYRJDDXVKWDL-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.02
Rot. Bonds4

About S-[2-[(2-anilino-2-oxoacetyl)amino]ethyl] ethanethioate

S-[2-[(2-anilino-2-oxoacetyl)amino]ethyl] ethanethioate (PubChem CID 10945372) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is S-[2-[(2-anilino-2-oxoacetyl)amino]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[(2-anilino-2-oxoacetyl)amino]ethyl] ethanethioate
PubChem CID10945372
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC NameS-[2-[(2-anilino-2-oxoacetyl)amino]ethyl] ethanethioate
SMILESCC(=O)SCCNC(=O)C(=O)Nc1ccccc1
InChIInChI=1S/C12H14N2O3S/c1-9(15)18-8-7-13-11(16)12(17)14-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,16)(H,14,17)
InChIKeyFAUYRJDDXVKWDL-UHFFFAOYSA-N
XLogP1.02
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N'-phenyl-N-propyloxamide
CID 2291438
N-butyl-N'-phenyloxamide
CID 2290889
N-(3-methoxypropyl)-N'-phenyloxamide
CID 3437698
S-(2-anilino-2-oxoethyl) ethanethioate
CID 54462547
N-(6-hydroxyhexyl)-N'-phenyloxamide
CID 50850958
N-(3-hydroxy-4-methylpentyl)-N'-phenyloxamide
CID 111461297
4-methyl-2-methylidene-N-phenylpent-4-enamide
CID 53236011
S-[(6S)-6-amino-7-anilino-7-oxoheptyl] ethanethioate
CID 86726299
N'-(4-anilinophenyl)-N-[2-(2-hydroxyethoxy)ethyl]oxamide
CID 108524269
S-(2-acetamidoethyl) (213C)ethanethioate
CID 46188004
N'-(3-acetamidophenyl)-N-phenyloxamide
CID 45001278
N-[(2-methylphenyl)methyl]-N'-phenyloxamide
CID 2174485

Frequently Asked Questions

What is the IUPAC name of S-[2-[(2-anilino-2-oxoacetyl)amino]ethyl] ethanethioate?
The IUPAC name of S-[2-[(2-anilino-2-oxoacetyl)amino]ethyl] ethanethioate (CID 10945372) is S-[2-[(2-anilino-2-oxoacetyl)amino]ethyl] ethanethioate.
What is the SMILES notation for S-[2-[(2-anilino-2-oxoacetyl)amino]ethyl] ethanethioate?
The canonical SMILES for S-[2-[(2-anilino-2-oxoacetyl)amino]ethyl] ethanethioate is CC(=O)SCCNC(=O)C(=O)Nc1ccccc1.
What is the InChIKey of S-[2-[(2-anilino-2-oxoacetyl)amino]ethyl] ethanethioate?
The InChIKey is FAUYRJDDXVKWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-9(15)18-8-7-13-11(16)12(17)14-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,16)(H,14,17).
What are the key properties of S-[2-[(2-anilino-2-oxoacetyl)amino]ethyl] ethanethioate?
S-[2-[(2-anilino-2-oxoacetyl)amino]ethyl] ethanethioate has a molecular weight of 266.32 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[(2-anilino-2-oxoacetyl)amino]ethyl] ethanethioate is sourced from PubChem (CID 10945372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).