S-[2-[(6-anilino-6-oxohexyl)amino]-2-oxoethyl] ethanethioate

C16H22N2O3S — CID 11370695

IUPACS-[2-[(6-anilino-6-oxohexyl)amino]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)NCCCCCC(=O)Nc1ccccc1
InChIInChI=1S/C16H22N2O3S/c1-13(19)22-12-16(21)17-11-7-3-6-10-15(20)18-14-8-4-2-5-9-14/h2,4-5,8-9H,3,6-7,10-12H2,1H3,(H,17,21)(H,18,20)
InChIKeyYJSCVICYEOPEPV-UHFFFAOYSA-N
MW322.43 g/mol
LogP2.58
Rot. Bonds9

About S-[2-[(6-anilino-6-oxohexyl)amino]-2-oxoethyl] ethanethioate

S-[2-[(6-anilino-6-oxohexyl)amino]-2-oxoethyl] ethanethioate (PubChem CID 11370695) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is S-[2-[(6-anilino-6-oxohexyl)amino]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[(6-anilino-6-oxohexyl)amino]-2-oxoethyl] ethanethioate
PubChem CID11370695
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC NameS-[2-[(6-anilino-6-oxohexyl)amino]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)NCCCCCC(=O)Nc1ccccc1
InChIInChI=1S/C16H22N2O3S/c1-13(19)22-12-16(21)17-11-7-3-6-10-15(20)18-14-8-4-2-5-9-14/h2,4-5,8-9H,3,6-7,10-12H2,1H3,(H,17,21)(H,18,20)
InChIKeyYJSCVICYEOPEPV-UHFFFAOYSA-N
XLogP2.58
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[2-[[6-(4-acetylanilino)-6-oxohexyl]amino]-2-oxoethyl] ethanethioate
CID 11660578
S-[2-oxo-2-[(8-oxo-8-phenyloctyl)amino]ethyl] ethanethioate
CID 11645714
S-[2-[[6-(3,4-dichloroanilino)-6-oxohexyl]amino]-2-oxoethyl] ethanethioate
CID 11618064
S-(2-anilino-2-oxoethyl) ethanethioate
CID 54462547
6-(2-oxopropanoylamino)-N-phenylhexanamide
CID 162677801
6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-N-phenylhexanamide
CID 58756911
S-[2-(6-benzamidohexylamino)-2-oxoethyl] ethanethioate
CID 58608910
N-phenyl-5-[(2-sulfanylacetyl)amino]pentanamide
CID 11623126
6-[[2-[[2-oxo-2-(6-oxoheptylamino)ethyl]-[2-oxo-2-(4-oxopentylamino)ethyl]amino]acetyl]amino]-N-phenylhexanamide
CID 118017030
6-formamido-N-phenylhexanamide
CID 156509815
N-phenylpentacosanamide
CID 19025260
N-phenylheptatetracontanamide
CID 150503307

Frequently Asked Questions

What is the IUPAC name of S-[2-[(6-anilino-6-oxohexyl)amino]-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-[(6-anilino-6-oxohexyl)amino]-2-oxoethyl] ethanethioate (CID 11370695) is S-[2-[(6-anilino-6-oxohexyl)amino]-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-[(6-anilino-6-oxohexyl)amino]-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-[(6-anilino-6-oxohexyl)amino]-2-oxoethyl] ethanethioate is CC(=O)SCC(=O)NCCCCCC(=O)Nc1ccccc1.
What is the InChIKey of S-[2-[(6-anilino-6-oxohexyl)amino]-2-oxoethyl] ethanethioate?
The InChIKey is YJSCVICYEOPEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-13(19)22-12-16(21)17-11-7-3-6-10-15(20)18-14-8-4-2-5-9-14/h2,4-5,8-9H,3,6-7,10-12H2,1H3,(H,17,21)(H,18,20).
What are the key properties of S-[2-[(6-anilino-6-oxohexyl)amino]-2-oxoethyl] ethanethioate?
S-[2-[(6-anilino-6-oxohexyl)amino]-2-oxoethyl] ethanethioate has a molecular weight of 322.43 g/mol, XLogP of 2.58, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[(6-anilino-6-oxohexyl)amino]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 11370695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).