[3-(morpholine-4-carbothioyl)phenyl] 3,5-dinitrobenzoate

C18H15N3O7S — CID 3112749

IUPAC[3-(morpholine-4-carbothioyl)phenyl] 3,5-dinitrobenzoate
SMILESO=C(Oc1cccc(C(=S)N2CCOCC2)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C18H15N3O7S/c22-18(13-8-14(20(23)24)11-15(9-13)21(25)26)28-16-3-1-2-12(10-16)17(29)19-4-6-27-7-5-19/h1-3,8-11H,4-7H2
InChIKeyMHPRNEDHNPDLCS-UHFFFAOYSA-N
MW417.40 g/mol
LogP2.73
Rot. Bonds5

About [3-(morpholine-4-carbothioyl)phenyl] 3,5-dinitrobenzoate

[3-(morpholine-4-carbothioyl)phenyl] 3,5-dinitrobenzoate (PubChem CID 3112749) has the molecular formula C18H15N3O7S and a molecular weight of 417.40 g/mol. Its IUPAC name is [3-(morpholine-4-carbothioyl)phenyl] 3,5-dinitrobenzoate.

Molecular Properties

Compound Name[3-(morpholine-4-carbothioyl)phenyl] 3,5-dinitrobenzoate
PubChem CID3112749
Molecular FormulaC18H15N3O7S
Molecular Weight417.40 g/mol
Exact Mass417.06
IUPAC Name[3-(morpholine-4-carbothioyl)phenyl] 3,5-dinitrobenzoate
SMILESO=C(Oc1cccc(C(=S)N2CCOCC2)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C18H15N3O7S/c22-18(13-8-14(20(23)24)11-15(9-13)21(25)26)28-16-3-1-2-12(10-16)17(29)19-4-6-27-7-5-19/h1-3,8-11H,4-7H2
InChIKeyMHPRNEDHNPDLCS-UHFFFAOYSA-N
XLogP2.73
TPSA125.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.40
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 [3-(morpholine-4-carbothioyl)phenyl] 3,5-dinitrobenzoate?
The IUPAC name of [3-(morpholine-4-carbothioyl)phenyl] 3,5-dinitrobenzoate (CID 3112749) is [3-(morpholine-4-carbothioyl)phenyl] 3,5-dinitrobenzoate.
What is the SMILES notation for [3-(morpholine-4-carbothioyl)phenyl] 3,5-dinitrobenzoate?
The canonical SMILES for [3-(morpholine-4-carbothioyl)phenyl] 3,5-dinitrobenzoate is O=C(Oc1cccc(C(=S)N2CCOCC2)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of [3-(morpholine-4-carbothioyl)phenyl] 3,5-dinitrobenzoate?
The InChIKey is MHPRNEDHNPDLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O7S/c22-18(13-8-14(20(23)24)11-15(9-13)21(25)26)28-16-3-1-2-12(10-16)17(29)19-4-6-27-7-5-19/h1-3,8-11H,4-7H2.
What are the key properties of [3-(morpholine-4-carbothioyl)phenyl] 3,5-dinitrobenzoate?
[3-(morpholine-4-carbothioyl)phenyl] 3,5-dinitrobenzoate has a molecular weight of 417.40 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(morpholine-4-carbothioyl)phenyl] 3,5-dinitrobenzoate is sourced from PubChem (CID 3112749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).