[2-ethoxy-4-(piperidine-1-carbothioyl)phenyl] 4-nitrobenzoate

C21H22N2O5S — CID 1127216

IUPAC[2-ethoxy-4-(piperidine-1-carbothioyl)phenyl] 4-nitrobenzoate
SMILESCCOc1cc(C(=S)N2CCCCC2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H22N2O5S/c1-2-27-19-14-16(20(29)22-12-4-3-5-13-22)8-11-18(19)28-21(24)15-6-9-17(10-7-15)23(25)26/h6-11,14H,2-5,12-13H2,1H3
InChIKeyKAUGMVNLIHSBIB-UHFFFAOYSA-N
MW414.48 g/mol
LogP4.37
Rot. Bonds6

About [2-ethoxy-4-(piperidine-1-carbothioyl)phenyl] 4-nitrobenzoate

[2-ethoxy-4-(piperidine-1-carbothioyl)phenyl] 4-nitrobenzoate (PubChem CID 1127216) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is [2-ethoxy-4-(piperidine-1-carbothioyl)phenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-ethoxy-4-(piperidine-1-carbothioyl)phenyl] 4-nitrobenzoate
PubChem CID1127216
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Name[2-ethoxy-4-(piperidine-1-carbothioyl)phenyl] 4-nitrobenzoate
SMILESCCOc1cc(C(=S)N2CCCCC2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H22N2O5S/c1-2-27-19-14-16(20(29)22-12-4-3-5-13-22)8-11-18(19)28-21(24)15-6-9-17(10-7-15)23(25)26/h6-11,14H,2-5,12-13H2,1H3
InChIKeyKAUGMVNLIHSBIB-UHFFFAOYSA-N
XLogP4.37
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[2-methoxy-4-(piperidine-1-carbothioyl)phenyl] 4-nitrobenzoate
CID 1127205
[2-methoxy-4-(pyrrolidine-1-carbothioyl)phenyl] 2-nitrobenzoate
CID 1331771
2-[2-ethoxy-4-(6-nitro-2,3-dihydroindole-1-carbonyl)phenoxy]-1-piperidin-1-ylethanone
CID 37162660
[2-ethoxy-4-(2-oxo-2-pyridin-4-ylethanehydrazonoyl)phenyl] 4-nitrobenzoate
CID 22300706
[2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 3,4,5-trimethoxybenzoate
CID 3112741
(4-cyano-2-ethoxyphenyl) 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate
CID 55336527
[2-(azepan-1-yl)-2-oxoethyl] 4-nitrobenzoate
CID 2428827
(3-ethoxy-4-phenylmethoxyphenyl)-piperidin-1-ylmethanethione
CID 1142376
[4-[(Z)-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate
CID 124544769
[4-[(Z)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate
CID 124544758
[3,6,7,10,11-pentakis[(4-nitrobenzoyl)oxy]triphenylen-2-yl] 4-nitrobenzoate
CID 100977901
[2-ethoxy-4-(4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl] 4-nitrobenzoate
CID 4770644

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-(piperidine-1-carbothioyl)phenyl] 4-nitrobenzoate?
The IUPAC name of [2-ethoxy-4-(piperidine-1-carbothioyl)phenyl] 4-nitrobenzoate (CID 1127216) is [2-ethoxy-4-(piperidine-1-carbothioyl)phenyl] 4-nitrobenzoate.
What is the SMILES notation for [2-ethoxy-4-(piperidine-1-carbothioyl)phenyl] 4-nitrobenzoate?
The canonical SMILES for [2-ethoxy-4-(piperidine-1-carbothioyl)phenyl] 4-nitrobenzoate is CCOc1cc(C(=S)N2CCCCC2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-ethoxy-4-(piperidine-1-carbothioyl)phenyl] 4-nitrobenzoate?
The InChIKey is KAUGMVNLIHSBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-2-27-19-14-16(20(29)22-12-4-3-5-13-22)8-11-18(19)28-21(24)15-6-9-17(10-7-15)23(25)26/h6-11,14H,2-5,12-13H2,1H3.
What are the key properties of [2-ethoxy-4-(piperidine-1-carbothioyl)phenyl] 4-nitrobenzoate?
[2-ethoxy-4-(piperidine-1-carbothioyl)phenyl] 4-nitrobenzoate has a molecular weight of 414.48 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-(piperidine-1-carbothioyl)phenyl] 4-nitrobenzoate is sourced from PubChem (CID 1127216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).