4-ethoxy-3-nitro-N-(pyridin-2-ylcarbamothioyl)benzamide

C15H14N4O4S — CID 883217

IUPAC4-ethoxy-3-nitro-N-(pyridin-2-ylcarbamothioyl)benzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2ccccn2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H14N4O4S/c1-2-23-12-7-6-10(9-11(12)19(21)22)14(20)18-15(24)17-13-5-3-4-8-16-13/h3-9H,2H2,1H3,(H2,16,17,18,20,24)
InChIKeyAQUXPLOEEHNYET-UHFFFAOYSA-N
MW346.37 g/mol
LogP2.52
Rot. Bonds5

About 4-ethoxy-3-nitro-N-(pyridin-2-ylcarbamothioyl)benzamide

4-ethoxy-3-nitro-N-(pyridin-2-ylcarbamothioyl)benzamide (PubChem CID 883217) has the molecular formula C15H14N4O4S and a molecular weight of 346.37 g/mol. Its IUPAC name is 4-ethoxy-3-nitro-N-(pyridin-2-ylcarbamothioyl)benzamide.

Molecular Properties

Compound Name4-ethoxy-3-nitro-N-(pyridin-2-ylcarbamothioyl)benzamide
PubChem CID883217
Molecular FormulaC15H14N4O4S
Molecular Weight346.37 g/mol
Exact Mass346.07
IUPAC Name4-ethoxy-3-nitro-N-(pyridin-2-ylcarbamothioyl)benzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2ccccn2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H14N4O4S/c1-2-23-12-7-6-10(9-11(12)19(21)22)14(20)18-15(24)17-13-5-3-4-8-16-13/h3-9H,2H2,1H3,(H2,16,17,18,20,24)
InChIKeyAQUXPLOEEHNYET-UHFFFAOYSA-N
XLogP2.52
TPSA106.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 52.52
H-Bond Donors ≤ 52
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'}

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Related Compounds

4-ethoxy-N-(4-methylpyridin-2-yl)benzamide
CID 803159
4-methoxy-3-nitro-N-pyridin-4-ylbenzamide
CID 873067
(4-Methoxy-3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 888155
4-methoxy-3-nitro-N-(pyrazin-2-yl)benzamide
CID 1245736
1-(4-Methoxy-3-nitro-benzoyl)-3-(4-methyl-pyridin-2-yl)-thiourea
CID 802081
4-ethoxy-N-(pyridin-3-ylcarbamothioyl)benzamide
CID 835145
4-methoxy-3-nitro-N-[(pyridin-3-ylmethyl)carbamothioyl]benzamide
CID 881859
2-[(4-methoxy-3-nitrobenzyl)oxy]-N-2-pyridinylbenzamide
CID 1329077
4-ethoxy-N-[(3-methylpyridin-2-yl)carbamothioyl]-3-nitrobenzamide
CID 1338821
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-methoxy-3-nitrobenzamide
CID 16275976
4-(3-chloropropoxy)-N-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]-3-nitrobenzamide
CID 166635046
4-methoxy-3-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 873142

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3-nitro-N-(pyridin-2-ylcarbamothioyl)benzamide?
The IUPAC name of 4-ethoxy-3-nitro-N-(pyridin-2-ylcarbamothioyl)benzamide (CID 883217) is 4-ethoxy-3-nitro-N-(pyridin-2-ylcarbamothioyl)benzamide.
What is the SMILES notation for 4-ethoxy-3-nitro-N-(pyridin-2-ylcarbamothioyl)benzamide?
The canonical SMILES for 4-ethoxy-3-nitro-N-(pyridin-2-ylcarbamothioyl)benzamide is CCOc1ccc(C(=O)NC(=S)Nc2ccccn2)cc1[N+](=O)[O-].
What is the InChIKey of 4-ethoxy-3-nitro-N-(pyridin-2-ylcarbamothioyl)benzamide?
The InChIKey is AQUXPLOEEHNYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O4S/c1-2-23-12-7-6-10(9-11(12)19(21)22)14(20)18-15(24)17-13-5-3-4-8-16-13/h3-9H,2H2,1H3,(H2,16,17,18,20,24).
What are the key properties of 4-ethoxy-3-nitro-N-(pyridin-2-ylcarbamothioyl)benzamide?
4-ethoxy-3-nitro-N-(pyridin-2-ylcarbamothioyl)benzamide has a molecular weight of 346.37 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3-nitro-N-(pyridin-2-ylcarbamothioyl)benzamide is sourced from PubChem (CID 883217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).