S-[1-oxo-1-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]propan-2-yl] ethanethioate

C21H27N3O2S — CID 66549587

IUPACS-[1-oxo-1-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]propan-2-yl] ethanethioate
SMILESCC(=O)SC(C)C(=O)NCCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C21H27N3O2S/c1-14(27-15(2)25)21(26)23-13-7-12-22-20-16-8-3-5-10-18(16)24-19-11-6-4-9-17(19)20/h3,5,8,10,14H,4,6-7,9,11-13H2,1-2H3,(H,22,24)(H,23,26)
InChIKeyNVCGDEVDAAYYJT-UHFFFAOYSA-N
MW385.53 g/mol
LogP3.70
Rot. Bonds7

About S-[1-oxo-1-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]propan-2-yl] ethanethioate

S-[1-oxo-1-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]propan-2-yl] ethanethioate (PubChem CID 66549587) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is S-[1-oxo-1-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]propan-2-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-oxo-1-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]propan-2-yl] ethanethioate
PubChem CID66549587
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC NameS-[1-oxo-1-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]propan-2-yl] ethanethioate
SMILESCC(=O)SC(C)C(=O)NCCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C21H27N3O2S/c1-14(27-15(2)25)21(26)23-13-7-12-22-20-16-8-3-5-10-18(16)24-19-11-6-4-9-17(19)20/h3,5,8,10,14H,4,6-7,9,11-13H2,1-2H3,(H,22,24)(H,23,26)
InChIKeyNVCGDEVDAAYYJT-UHFFFAOYSA-N
XLogP3.70
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 53.70
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

4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylcarbamic acid
CID 118035689
2,2-dimethyl-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]propanamide
CID 24799949
4-fluoro-N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]benzamide;hydrochloride
CID 53361168
N,N'-bis(1,2,3,4-tetrahydroacridin-9-yl)decane-1,10-diamine;dihydrochloride
CID 23644646
4-(dimethylamino)-N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]benzamide;hydrochloride
CID 122185533
N,N'-bis(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)hexane-1,6-diamine
CID 15490813
N-butyl-6,7,8,9,10,11-hexahydrocycloocta[b]quinolin-12-amine;hydrochloride
CID 24837218
N-octyl-1,2,3,4-tetrahydroacridin-9-amine
CID 10018304
1-N-(1,2,3,4-tetrahydroacridin-9-yl)butane-1,3-diamine
CID 141278271
N-(3-aminopropyl)-N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]acetamide
CID 10959176
(2E,4E)-5-phenyl-N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]penta-2,4-dienamide
CID 122387165
benzyl N-[(5S)-5-amino-6-oxo-6-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]hexyl]carbamate
CID 177378450

Frequently Asked Questions

What is the IUPAC name of S-[1-oxo-1-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]propan-2-yl] ethanethioate?
The IUPAC name of S-[1-oxo-1-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]propan-2-yl] ethanethioate (CID 66549587) is S-[1-oxo-1-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]propan-2-yl] ethanethioate.
What is the SMILES notation for S-[1-oxo-1-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]propan-2-yl] ethanethioate?
The canonical SMILES for S-[1-oxo-1-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]propan-2-yl] ethanethioate is CC(=O)SC(C)C(=O)NCCCNc1c2c(nc3ccccc13)CCCC2.
What is the InChIKey of S-[1-oxo-1-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]propan-2-yl] ethanethioate?
The InChIKey is NVCGDEVDAAYYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S/c1-14(27-15(2)25)21(26)23-13-7-12-22-20-16-8-3-5-10-18(16)24-19-11-6-4-9-17(19)20/h3,5,8,10,14H,4,6-7,9,11-13H2,1-2H3,(H,22,24)(H,23,26).
What are the key properties of S-[1-oxo-1-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]propan-2-yl] ethanethioate?
S-[1-oxo-1-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]propan-2-yl] ethanethioate has a molecular weight of 385.53 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-oxo-1-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]propan-2-yl] ethanethioate is sourced from PubChem (CID 66549587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).