S-[2-[[6-(3,4-dichloroanilino)-6-oxohexyl]amino]-2-oxoethyl] ethanethioate

C16H20Cl2N2O3S — CID 11618064

IUPACS-[2-[[6-(3,4-dichloroanilino)-6-oxohexyl]amino]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)NCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H20Cl2N2O3S/c1-11(21)24-10-16(23)19-8-4-2-3-5-15(22)20-12-6-7-13(17)14(18)9-12/h6-7,9H,2-5,8,10H2,1H3,(H,19,23)(H,20,22)
InChIKeyRWUPAHSPDQSRSI-UHFFFAOYSA-N
MW391.32 g/mol
LogP3.89
Rot. Bonds9

About S-[2-[[6-(3,4-dichloroanilino)-6-oxohexyl]amino]-2-oxoethyl] ethanethioate

S-[2-[[6-(3,4-dichloroanilino)-6-oxohexyl]amino]-2-oxoethyl] ethanethioate (PubChem CID 11618064) has the molecular formula C16H20Cl2N2O3S and a molecular weight of 391.32 g/mol. Its IUPAC name is S-[2-[[6-(3,4-dichloroanilino)-6-oxohexyl]amino]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[[6-(3,4-dichloroanilino)-6-oxohexyl]amino]-2-oxoethyl] ethanethioate
PubChem CID11618064
Molecular FormulaC16H20Cl2N2O3S
Molecular Weight391.32 g/mol
Exact Mass390.06
IUPAC NameS-[2-[[6-(3,4-dichloroanilino)-6-oxohexyl]amino]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)NCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H20Cl2N2O3S/c1-11(21)24-10-16(23)19-8-4-2-3-5-15(22)20-12-6-7-13(17)14(18)9-12/h6-7,9H,2-5,8,10H2,1H3,(H,19,23)(H,20,22)
InChIKeyRWUPAHSPDQSRSI-UHFFFAOYSA-N
XLogP3.89
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.32
LogP ≤ 53.89
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'}

Analyze S-[2-[[6-(3,4-dichloroanilino)-6-oxohexyl]amino]-2-oxoethyl] ethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

S-[2-[[6-(4-acetylanilino)-6-oxohexyl]amino]-2-oxoethyl] ethanethioate
CID 11660578
S-[2-[(6-anilino-6-oxohexyl)amino]-2-oxoethyl] ethanethioate
CID 11370695
N,N'-bis(3-chloro-4-methylphenyl)decanediamide
CID 23010647
1-(3,4-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)carbamoylamino]butyl]urea
CID 15270622
S-[2-oxo-2-[(8-oxo-8-phenyloctyl)amino]ethyl] ethanethioate
CID 11645714
4-amino-N-(3,4-dichlorophenyl)butanamide;hydrochloride
CID 119262031
S-[2-oxo-2-[[6-oxo-6-[4-(trifluoromethyl)anilino]hexyl]amino]ethyl] chloromethanethioate
CID 162604191
5-[(3,4-dichlorophenyl)carbamoylamino]pentanoic acid
CID 4083960
2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-N-(3,4-dichlorophenyl)acetamide
CID 1211554
1-(3,4-dichlorophenyl)-3-[3-[(3,4-dichlorophenyl)carbamoylamino]propyl]urea
CID 4159166
[2-(3,4-dichloroanilino)-2-oxoethyl]carbamic acid
CID 71381636
N-(5-acetamido-2-chlorophenyl)octanamide
CID 60538690

Frequently Asked Questions

What is the IUPAC name of S-[2-[[6-(3,4-dichloroanilino)-6-oxohexyl]amino]-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-[[6-(3,4-dichloroanilino)-6-oxohexyl]amino]-2-oxoethyl] ethanethioate (CID 11618064) is S-[2-[[6-(3,4-dichloroanilino)-6-oxohexyl]amino]-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-[[6-(3,4-dichloroanilino)-6-oxohexyl]amino]-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-[[6-(3,4-dichloroanilino)-6-oxohexyl]amino]-2-oxoethyl] ethanethioate is CC(=O)SCC(=O)NCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of S-[2-[[6-(3,4-dichloroanilino)-6-oxohexyl]amino]-2-oxoethyl] ethanethioate?
The InChIKey is RWUPAHSPDQSRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2N2O3S/c1-11(21)24-10-16(23)19-8-4-2-3-5-15(22)20-12-6-7-13(17)14(18)9-12/h6-7,9H,2-5,8,10H2,1H3,(H,19,23)(H,20,22).
What are the key properties of S-[2-[[6-(3,4-dichloroanilino)-6-oxohexyl]amino]-2-oxoethyl] ethanethioate?
S-[2-[[6-(3,4-dichloroanilino)-6-oxohexyl]amino]-2-oxoethyl] ethanethioate has a molecular weight of 391.32 g/mol, XLogP of 3.89, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[6-(3,4-dichloroanilino)-6-oxohexyl]amino]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 11618064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).