S-[2-[[6-(4-acetylanilino)-6-oxohexyl]amino]-2-oxoethyl] ethanethioate

C18H24N2O4S — CID 11660578

IUPACS-[2-[[6-(4-acetylanilino)-6-oxohexyl]amino]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)NCCCCCC(=O)Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C18H24N2O4S/c1-13(21)15-7-9-16(10-8-15)20-17(23)6-4-3-5-11-19-18(24)12-25-14(2)22/h7-10H,3-6,11-12H2,1-2H3,(H,19,24)(H,20,23)
InChIKeyKXZAKLWTMOBKIL-UHFFFAOYSA-N
MW364.47 g/mol
LogP2.78
Rot. Bonds10

About S-[2-[[6-(4-acetylanilino)-6-oxohexyl]amino]-2-oxoethyl] ethanethioate

S-[2-[[6-(4-acetylanilino)-6-oxohexyl]amino]-2-oxoethyl] ethanethioate (PubChem CID 11660578) has the molecular formula C18H24N2O4S and a molecular weight of 364.47 g/mol. Its IUPAC name is S-[2-[[6-(4-acetylanilino)-6-oxohexyl]amino]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[[6-(4-acetylanilino)-6-oxohexyl]amino]-2-oxoethyl] ethanethioate
PubChem CID11660578
Molecular FormulaC18H24N2O4S
Molecular Weight364.47 g/mol
Exact Mass364.15
IUPAC NameS-[2-[[6-(4-acetylanilino)-6-oxohexyl]amino]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)NCCCCCC(=O)Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C18H24N2O4S/c1-13(21)15-7-9-16(10-8-15)20-17(23)6-4-3-5-11-19-18(24)12-25-14(2)22/h7-10H,3-6,11-12H2,1-2H3,(H,19,24)(H,20,23)
InChIKeyKXZAKLWTMOBKIL-UHFFFAOYSA-N
XLogP2.78
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-anilino-6-oxohexyl)amino]-2-oxoethyl] ethanethioate
CID 11370695
S-[2-[[6-(3,4-dichloroanilino)-6-oxohexyl]amino]-2-oxoethyl] ethanethioate
CID 11618064
S-[2-oxo-2-[(8-oxo-8-phenyloctyl)amino]ethyl] ethanethioate
CID 11645714
N-(4-acetylphenyl)-4-(methylamino)butanamide
CID 61258439
N-(4-acetylphenyl)-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 144604040
S-[2-oxo-2-[[6-oxo-6-[4-(trifluoromethyl)anilino]hexyl]amino]ethyl] chloromethanethioate
CID 162604191
4-(decanoylamino)-N-nonylbenzamide
CID 3464563
S-[2-(6-benzamidohexylamino)-2-oxoethyl] ethanethioate
CID 58608910
N-[6-(4-hydroxyanilino)-6-oxohexyl]octadecanamide
CID 59961397
N-(4-acetylphenyl)-3-(pentylamino)propanamide
CID 109032281
N-[12-(4-hydroxyanilino)-12-oxododecyl]tridecanamide
CID 59961365
N,N'-bis[4-(butylcarbamoyl)phenyl]hexanediamide
CID 17195940

Frequently Asked Questions

What is the IUPAC name of S-[2-[[6-(4-acetylanilino)-6-oxohexyl]amino]-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-[[6-(4-acetylanilino)-6-oxohexyl]amino]-2-oxoethyl] ethanethioate (CID 11660578) is S-[2-[[6-(4-acetylanilino)-6-oxohexyl]amino]-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-[[6-(4-acetylanilino)-6-oxohexyl]amino]-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-[[6-(4-acetylanilino)-6-oxohexyl]amino]-2-oxoethyl] ethanethioate is CC(=O)SCC(=O)NCCCCCC(=O)Nc1ccc(C(C)=O)cc1.
What is the InChIKey of S-[2-[[6-(4-acetylanilino)-6-oxohexyl]amino]-2-oxoethyl] ethanethioate?
The InChIKey is KXZAKLWTMOBKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4S/c1-13(21)15-7-9-16(10-8-15)20-17(23)6-4-3-5-11-19-18(24)12-25-14(2)22/h7-10H,3-6,11-12H2,1-2H3,(H,19,24)(H,20,23).
What are the key properties of S-[2-[[6-(4-acetylanilino)-6-oxohexyl]amino]-2-oxoethyl] ethanethioate?
S-[2-[[6-(4-acetylanilino)-6-oxohexyl]amino]-2-oxoethyl] ethanethioate has a molecular weight of 364.47 g/mol, XLogP of 2.78, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[6-(4-acetylanilino)-6-oxohexyl]amino]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 11660578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).