2-ethoxy-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide

C17H16N4O5S — CID 4927104

IUPAC2-ethoxy-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide
SMILESCCOc1ccccc1C(=O)NC(=S)NNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H16N4O5S/c1-2-26-14-9-4-3-8-13(14)16(23)18-17(27)20-19-15(22)11-6-5-7-12(10-11)21(24)25/h3-10H,2H2,1H3,(H,19,22)(H2,18,20,23,27)
InChIKeyCKXVVWDFKNLLDB-UHFFFAOYSA-N
MW388.41 g/mol
LogP1.94
Rot. Bonds5

About 2-ethoxy-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide

2-ethoxy-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide (PubChem CID 4927104) has the molecular formula C17H16N4O5S and a molecular weight of 388.41 g/mol. Its IUPAC name is 2-ethoxy-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-ethoxy-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide
PubChem CID4927104
Molecular FormulaC17H16N4O5S
Molecular Weight388.41 g/mol
Exact Mass388.08
IUPAC Name2-ethoxy-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide
SMILESCCOc1ccccc1C(=O)NC(=S)NNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H16N4O5S/c1-2-26-14-9-4-3-8-13(14)16(23)18-17(27)20-19-15(22)11-6-5-7-12(10-11)21(24)25/h3-10H,2H2,1H3,(H,19,22)(H2,18,20,23,27)
InChIKeyCKXVVWDFKNLLDB-UHFFFAOYSA-N
XLogP1.94
TPSA122.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 51.94
H-Bond Donors ≤ 53
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

5-bromo-2-butoxy-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 17350607
2-hexoxy-N'-(3-nitrobenzoyl)benzohydrazide
CID 4942335
N-[[(3-nitrobenzoyl)amino]carbamothioyl]acetamide
CID 3548289
2-(2-methylpropoxy)-N-[[(4-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 4946165
N-[[(4-butoxybenzoyl)amino]carbamothioyl]-3-nitrobenzamide
CID 3138354
2-ethoxy-N-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]benzamide
CID 4927060
5-bromo-2-methoxy-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 17094668
3-(2-methylpropoxy)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 17140780
3-ethoxy-N-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 4957776
N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide
CID 17343985
3,5-dichloro-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 17133971
2-hexoxy-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 4942432

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide?
The IUPAC name of 2-ethoxy-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide (CID 4927104) is 2-ethoxy-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide.
What is the SMILES notation for 2-ethoxy-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide?
The canonical SMILES for 2-ethoxy-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide is CCOc1ccccc1C(=O)NC(=S)NNC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-ethoxy-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide?
The InChIKey is CKXVVWDFKNLLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O5S/c1-2-26-14-9-4-3-8-13(14)16(23)18-17(27)20-19-15(22)11-6-5-7-12(10-11)21(24)25/h3-10H,2H2,1H3,(H,19,22)(H2,18,20,23,27).
What are the key properties of 2-ethoxy-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide?
2-ethoxy-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide has a molecular weight of 388.41 g/mol, XLogP of 1.94, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide is sourced from PubChem (CID 4927104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).