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

C20H20N2O5S — CID 1127205

IUPAC[2-methoxy-4-(piperidine-1-carbothioyl)phenyl] 4-nitrobenzoate
SMILESCOc1cc(C(=S)N2CCCCC2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H20N2O5S/c1-26-18-13-15(19(28)21-11-3-2-4-12-21)7-10-17(18)27-20(23)14-5-8-16(9-6-14)22(24)25/h5-10,13H,2-4,11-12H2,1H3
InChIKeyPTBORRPVDCHVEZ-UHFFFAOYSA-N
MW400.46 g/mol
LogP3.98
Rot. Bonds5

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

[2-methoxy-4-(piperidine-1-carbothioyl)phenyl] 4-nitrobenzoate (PubChem CID 1127205) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is [2-methoxy-4-(piperidine-1-carbothioyl)phenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-methoxy-4-(piperidine-1-carbothioyl)phenyl] 4-nitrobenzoate
PubChem CID1127205
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Name[2-methoxy-4-(piperidine-1-carbothioyl)phenyl] 4-nitrobenzoate
SMILESCOc1cc(C(=S)N2CCCCC2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H20N2O5S/c1-26-18-13-15(19(28)21-11-3-2-4-12-21)7-10-17(18)27-20(23)14-5-8-16(9-6-14)22(24)25/h5-10,13H,2-4,11-12H2,1H3
InChIKeyPTBORRPVDCHVEZ-UHFFFAOYSA-N
XLogP3.98
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 53.98
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-ethoxy-4-(piperidine-1-carbothioyl)phenyl] 4-nitrobenzoate
CID 1127216
[2-methoxy-4-(pyrrolidine-1-carbothioyl)phenyl] 2-nitrobenzoate
CID 1331771
[2-methoxy-4-(morpholine-4-carbothioyl)phenyl] benzoate
CID 1102766
[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 4-nitrobenzoate
CID 7992826
N-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide
CID 19653667
[2-methoxy-5-nitro-4-(piperidine-1-carbonyl)phenyl] benzoate
CID 89044199
(2-methoxy-4-nitrophenyl)-piperidin-1-ylmethanone
CID 68540547
(4-acetyl-2-methoxyphenyl) 3-nitrobenzoate
CID 8868662
[3,6,7,10,11-pentakis[(4-nitrobenzoyl)oxy]triphenylen-2-yl] 4-nitrobenzoate
CID 100977901
4-methoxy-3-nitro-N-(piperidine-1-carbothioyl)benzamide
CID 2901469
[2-methoxy-4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl] 4-nitrobenzoate
CID 124544780
[2-(azepan-1-yl)-2-oxoethyl] 4-nitrobenzoate
CID 2428827

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-(piperidine-1-carbothioyl)phenyl] 4-nitrobenzoate?
The IUPAC name of [2-methoxy-4-(piperidine-1-carbothioyl)phenyl] 4-nitrobenzoate (CID 1127205) is [2-methoxy-4-(piperidine-1-carbothioyl)phenyl] 4-nitrobenzoate.
What is the SMILES notation for [2-methoxy-4-(piperidine-1-carbothioyl)phenyl] 4-nitrobenzoate?
The canonical SMILES for [2-methoxy-4-(piperidine-1-carbothioyl)phenyl] 4-nitrobenzoate is COc1cc(C(=S)N2CCCCC2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-methoxy-4-(piperidine-1-carbothioyl)phenyl] 4-nitrobenzoate?
The InChIKey is PTBORRPVDCHVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-26-18-13-15(19(28)21-11-3-2-4-12-21)7-10-17(18)27-20(23)14-5-8-16(9-6-14)22(24)25/h5-10,13H,2-4,11-12H2,1H3.
What are the key properties of [2-methoxy-4-(piperidine-1-carbothioyl)phenyl] 4-nitrobenzoate?
[2-methoxy-4-(piperidine-1-carbothioyl)phenyl] 4-nitrobenzoate has a molecular weight of 400.46 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-(piperidine-1-carbothioyl)phenyl] 4-nitrobenzoate is sourced from PubChem (CID 1127205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).