S-[2-(N-(N-(2-acetylsulfanylacetyl)anilino)anilino)-2-oxoethyl] ethanethioate

C20H20N2O4S2 — CID 21474841

IUPACS-[2-(N-(N-(2-acetylsulfanylacetyl)anilino)anilino)-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)N(c1ccccc1)N(C(=O)CSC(C)=O)c1ccccc1
InChIInChI=1S/C20H20N2O4S2/c1-15(23)27-13-19(25)21(17-9-5-3-6-10-17)22(18-11-7-4-8-12-18)20(26)14-28-16(2)24/h3-12H,13-14H2,1-2H3
InChIKeyNZPGKFDPJTWKOC-UHFFFAOYSA-N
MW416.52 g/mol
LogP3.53
Rot. Bonds6

About S-[2-(N-(N-(2-acetylsulfanylacetyl)anilino)anilino)-2-oxoethyl] ethanethioate

S-[2-(N-(N-(2-acetylsulfanylacetyl)anilino)anilino)-2-oxoethyl] ethanethioate (PubChem CID 21474841) has the molecular formula C20H20N2O4S2 and a molecular weight of 416.52 g/mol. Its IUPAC name is S-[2-(N-(N-(2-acetylsulfanylacetyl)anilino)anilino)-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-(N-(N-(2-acetylsulfanylacetyl)anilino)anilino)-2-oxoethyl] ethanethioate
PubChem CID21474841
Molecular FormulaC20H20N2O4S2
Molecular Weight416.52 g/mol
Exact Mass416.09
IUPAC NameS-[2-(N-(N-(2-acetylsulfanylacetyl)anilino)anilino)-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)N(c1ccccc1)N(C(=O)CSC(C)=O)c1ccccc1
InChIInChI=1S/C20H20N2O4S2/c1-15(23)27-13-19(25)21(17-9-5-3-6-10-17)22(18-11-7-4-8-12-18)20(26)14-28-16(2)24/h3-12H,13-14H2,1-2H3
InChIKeyNZPGKFDPJTWKOC-UHFFFAOYSA-N
XLogP3.53
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

3(2H)-Pyridazinone, 4,5-bis(ethylthio)-2-phenyl-
CID 621902
[(Diphenylcarbamoyl)-methylsulfanyl]-acetic acid
CID 787666
4,5-Bis(butylsulfanyl)-2-phenylpyridazin-3-one
CID 1819468
S-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl) ethanethioate
CID 19989992
N-phenyl-2-[(2-{[(phenylcarbamoyl)methyl]sulfanyl}ethyl)sulfanyl]acetamide
CID 3846478
Acetanilide, N-(phenylazo)-
CID 44382017
Thiocyanic acid, diphenylcarbamoylmethyl ester
CID 1948411
2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-N-(3-fluorophenyl)acetamide
CID 9412404
4-Phenyl-4H-1,3,4-thiadiazin-5(6H)-one
CID 341909
3-[(3-anilino-3-oxopropyl)disulfanyl]-N-phenylpropanamide
CID 2764794
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 1121570
2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 678609

Frequently Asked Questions

What is the IUPAC name of S-[2-(N-(N-(2-acetylsulfanylacetyl)anilino)anilino)-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-(N-(N-(2-acetylsulfanylacetyl)anilino)anilino)-2-oxoethyl] ethanethioate (CID 21474841) is S-[2-(N-(N-(2-acetylsulfanylacetyl)anilino)anilino)-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-(N-(N-(2-acetylsulfanylacetyl)anilino)anilino)-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-(N-(N-(2-acetylsulfanylacetyl)anilino)anilino)-2-oxoethyl] ethanethioate is CC(=O)SCC(=O)N(c1ccccc1)N(C(=O)CSC(C)=O)c1ccccc1.
What is the InChIKey of S-[2-(N-(N-(2-acetylsulfanylacetyl)anilino)anilino)-2-oxoethyl] ethanethioate?
The InChIKey is NZPGKFDPJTWKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S2/c1-15(23)27-13-19(25)21(17-9-5-3-6-10-17)22(18-11-7-4-8-12-18)20(26)14-28-16(2)24/h3-12H,13-14H2,1-2H3.
What are the key properties of S-[2-(N-(N-(2-acetylsulfanylacetyl)anilino)anilino)-2-oxoethyl] ethanethioate?
S-[2-(N-(N-(2-acetylsulfanylacetyl)anilino)anilino)-2-oxoethyl] ethanethioate has a molecular weight of 416.52 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(N-(N-(2-acetylsulfanylacetyl)anilino)anilino)-2-oxoethyl] ethanethioate is sourced from PubChem (CID 21474841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).