ethyl 4-thioxanthen-9-ylidenepiperidine-1-carboxylate

C21H21NO2S — CID 10736668

IUPACethyl 4-thioxanthen-9-ylidenepiperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(=C2c3ccccc3Sc3ccccc32)CC1
InChIInChI=1S/C21H21NO2S/c1-2-24-21(23)22-13-11-15(12-14-22)20-16-7-3-5-9-18(16)25-19-10-6-4-8-17(19)20/h3-10H,2,11-14H2,1H3
InChIKeyUHFNKNNBGQOOJN-UHFFFAOYSA-N
MW351.47 g/mol
LogP5.21
Rot. Bonds1

About ethyl 4-thioxanthen-9-ylidenepiperidine-1-carboxylate

ethyl 4-thioxanthen-9-ylidenepiperidine-1-carboxylate (PubChem CID 10736668) has the molecular formula C21H21NO2S and a molecular weight of 351.47 g/mol. Its IUPAC name is ethyl 4-thioxanthen-9-ylidenepiperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-thioxanthen-9-ylidenepiperidine-1-carboxylate
PubChem CID10736668
Molecular FormulaC21H21NO2S
Molecular Weight351.47 g/mol
Exact Mass351.13
IUPAC Nameethyl 4-thioxanthen-9-ylidenepiperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(=C2c3ccccc3Sc3ccccc32)CC1
InChIInChI=1S/C21H21NO2S/c1-2-24-21(23)22-13-11-15(12-14-22)20-16-7-3-5-9-18(16)25-19-10-6-4-8-17(19)20/h3-10H,2,11-14H2,1H3
InChIKeyUHFNKNNBGQOOJN-UHFFFAOYSA-N
XLogP5.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.47
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_B(8)', 'substructure': 'N/A'}

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Related Compounds

Metixene
CID 4167
Pimethixene
CID 4822
4-Methyl-1-(3-thioxanthen-9-ylidenepropyl)piperidine
CID 44310664
(3S)-1-methyl-3-(9H-thioxanthen-9-ylmethyl)piperidine
CID 6604302
(R)-Methixene
CID 44163540
(Z)-but-2-enedioate;1-methyl-4-thioxanthen-9-ylidenepiperidine
CID 45479734
9-(1-Methylpiperidin-4-ylidene)-10lambda~4~-thioxanthen-10(9H)-one
CID 67565
Piperidine, 1-methyl-3-(thioxanthen-9-ylidenemethyl)-, hydrochloride
CID 107391
Morpholine, 4-(1-methyl-2-thioxanthen-9-ylethyl)-
CID 24840293
Morpholine, 4-(3-thioxanthen-9-ylpropyl)-, hydrochloride
CID 24840338
Ethyl 4-(benzenesulfonyl)-4-phenylpiperidine-1-carboxylate
CID 44391487
4-Benzenesulfonyl-4-o-tolyl-piperidine-1-carboxylic acid ethyl ester
CID 44391488

Frequently Asked Questions

What is the IUPAC name of ethyl 4-thioxanthen-9-ylidenepiperidine-1-carboxylate?
The IUPAC name of ethyl 4-thioxanthen-9-ylidenepiperidine-1-carboxylate (CID 10736668) is ethyl 4-thioxanthen-9-ylidenepiperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-thioxanthen-9-ylidenepiperidine-1-carboxylate?
The canonical SMILES for ethyl 4-thioxanthen-9-ylidenepiperidine-1-carboxylate is CCOC(=O)N1CCC(=C2c3ccccc3Sc3ccccc32)CC1.
What is the InChIKey of ethyl 4-thioxanthen-9-ylidenepiperidine-1-carboxylate?
The InChIKey is UHFNKNNBGQOOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2S/c1-2-24-21(23)22-13-11-15(12-14-22)20-16-7-3-5-9-18(16)25-19-10-6-4-8-17(19)20/h3-10H,2,11-14H2,1H3.
What are the key properties of ethyl 4-thioxanthen-9-ylidenepiperidine-1-carboxylate?
ethyl 4-thioxanthen-9-ylidenepiperidine-1-carboxylate has a molecular weight of 351.47 g/mol, XLogP of 5.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-thioxanthen-9-ylidenepiperidine-1-carboxylate is sourced from PubChem (CID 10736668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).