4-methoxy-N-(morpholine-4-carbothioyl)-3-nitrobenzamide

C13H15N3O5S — CID 880223

IUPAC4-methoxy-N-(morpholine-4-carbothioyl)-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NC(=S)N2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O5S/c1-20-11-3-2-9(8-10(11)16(18)19)12(17)14-13(22)15-4-6-21-7-5-15/h2-3,8H,4-7H2,1H3,(H,14,17,22)
InChIKeyOGJYORNKQKPDOS-UHFFFAOYSA-N
MW325.35 g/mol
LogP0.95
Rot. Bonds3

About 4-methoxy-N-(morpholine-4-carbothioyl)-3-nitrobenzamide

4-methoxy-N-(morpholine-4-carbothioyl)-3-nitrobenzamide (PubChem CID 880223) has the molecular formula C13H15N3O5S and a molecular weight of 325.35 g/mol. Its IUPAC name is 4-methoxy-N-(morpholine-4-carbothioyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-methoxy-N-(morpholine-4-carbothioyl)-3-nitrobenzamide
PubChem CID880223
Molecular FormulaC13H15N3O5S
Molecular Weight325.35 g/mol
Exact Mass325.07
IUPAC Name4-methoxy-N-(morpholine-4-carbothioyl)-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NC(=S)N2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O5S/c1-20-11-3-2-9(8-10(11)16(18)19)12(17)14-13(22)15-4-6-21-7-5-15/h2-3,8H,4-7H2,1H3,(H,14,17,22)
InChIKeyOGJYORNKQKPDOS-UHFFFAOYSA-N
XLogP0.95
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 50.95
H-Bond Donors ≤ 51
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-methoxy-N-(morpholine-4-carbothioyl)-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methoxy-3-nitro-N-phenylbenzamide
CID 7331
4-methoxy-3-nitro-N-phenethylbenzamide
CID 823655
N-(2-hydroxy-3-morpholin-4-ylpropyl)-4-methoxy-3-nitrobenzamide
CID 2938629
4-methoxy-N-(morpholin-4-yl)-3-nitrobenzamide
CID 2970287
4-methoxy-3-nitro-N-[2-(pyrrolidin-1-yl)ethyl]benzamide
CID 4445182
4-methoxy-N-[4-(2-methoxyphenyl)piperazine-1-carbothioyl]benzamide
CID 1224956
N-[(cyclopentylamino)carbonothioyl]-4-ethoxy-3-nitrobenzamide
CID 799130
N-[2-(1-cyclohexen-1-yl)ethyl]-4-methoxy-3-nitrobenzamide
CID 888375
4-methoxy-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide
CID 2899211
4-methoxy-3-nitro-N-(1-piperidinylcarbonothioyl)benzamide
CID 2901469
Ethyl 3-(4-methoxybenzoyl)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate
CID 14788045
4-Methoxy-N-methyl-3-nitrobenzamide
CID 786944

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-(morpholine-4-carbothioyl)-3-nitrobenzamide?
The IUPAC name of 4-methoxy-N-(morpholine-4-carbothioyl)-3-nitrobenzamide (CID 880223) is 4-methoxy-N-(morpholine-4-carbothioyl)-3-nitrobenzamide.
What is the SMILES notation for 4-methoxy-N-(morpholine-4-carbothioyl)-3-nitrobenzamide?
The canonical SMILES for 4-methoxy-N-(morpholine-4-carbothioyl)-3-nitrobenzamide is COc1ccc(C(=O)NC(=S)N2CCOCC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methoxy-N-(morpholine-4-carbothioyl)-3-nitrobenzamide?
The InChIKey is OGJYORNKQKPDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O5S/c1-20-11-3-2-9(8-10(11)16(18)19)12(17)14-13(22)15-4-6-21-7-5-15/h2-3,8H,4-7H2,1H3,(H,14,17,22).
What are the key properties of 4-methoxy-N-(morpholine-4-carbothioyl)-3-nitrobenzamide?
4-methoxy-N-(morpholine-4-carbothioyl)-3-nitrobenzamide has a molecular weight of 325.35 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-(morpholine-4-carbothioyl)-3-nitrobenzamide is sourced from PubChem (CID 880223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).