[4-(morpholine-4-carbothioyl)phenyl] 2-nitrobenzoate

C18H16N2O5S — CID 1352800

IUPAC[4-(morpholine-4-carbothioyl)phenyl] 2-nitrobenzoate
SMILESO=C(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H16N2O5S/c21-18(15-3-1-2-4-16(15)20(22)23)25-14-7-5-13(6-8-14)17(26)19-9-11-24-12-10-19/h1-8H,9-12H2
InChIKeyLFJIDPQLWIKTFV-UHFFFAOYSA-N
MW372.40 g/mol
LogP2.82
Rot. Bonds4

About [4-(morpholine-4-carbothioyl)phenyl] 2-nitrobenzoate

[4-(morpholine-4-carbothioyl)phenyl] 2-nitrobenzoate (PubChem CID 1352800) has the molecular formula C18H16N2O5S and a molecular weight of 372.40 g/mol. Its IUPAC name is [4-(morpholine-4-carbothioyl)phenyl] 2-nitrobenzoate.

Molecular Properties

Compound Name[4-(morpholine-4-carbothioyl)phenyl] 2-nitrobenzoate
PubChem CID1352800
Molecular FormulaC18H16N2O5S
Molecular Weight372.40 g/mol
Exact Mass372.08
IUPAC Name[4-(morpholine-4-carbothioyl)phenyl] 2-nitrobenzoate
SMILESO=C(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H16N2O5S/c21-18(15-3-1-2-4-16(15)20(22)23)25-14-7-5-13(6-8-14)17(26)19-9-11-24-12-10-19/h1-8H,9-12H2
InChIKeyLFJIDPQLWIKTFV-UHFFFAOYSA-N
XLogP2.82
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.82
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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Frequently Asked Questions

What is the IUPAC name of [4-(morpholine-4-carbothioyl)phenyl] 2-nitrobenzoate?
The IUPAC name of [4-(morpholine-4-carbothioyl)phenyl] 2-nitrobenzoate (CID 1352800) is [4-(morpholine-4-carbothioyl)phenyl] 2-nitrobenzoate.
What is the SMILES notation for [4-(morpholine-4-carbothioyl)phenyl] 2-nitrobenzoate?
The canonical SMILES for [4-(morpholine-4-carbothioyl)phenyl] 2-nitrobenzoate is O=C(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of [4-(morpholine-4-carbothioyl)phenyl] 2-nitrobenzoate?
The InChIKey is LFJIDPQLWIKTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5S/c21-18(15-3-1-2-4-16(15)20(22)23)25-14-7-5-13(6-8-14)17(26)19-9-11-24-12-10-19/h1-8H,9-12H2.
What are the key properties of [4-(morpholine-4-carbothioyl)phenyl] 2-nitrobenzoate?
[4-(morpholine-4-carbothioyl)phenyl] 2-nitrobenzoate has a molecular weight of 372.40 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(morpholine-4-carbothioyl)phenyl] 2-nitrobenzoate is sourced from PubChem (CID 1352800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).