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

C17H16N4O5S — CID 4957776

IUPAC3-ethoxy-N-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide
SMILESCCOc1cccc(C(=O)NC(=S)NNC(=O)c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C17H16N4O5S/c1-2-26-12-7-5-6-11(10-12)15(22)18-17(27)20-19-16(23)13-8-3-4-9-14(13)21(24)25/h3-10H,2H2,1H3,(H,19,23)(H2,18,20,22,27)
InChIKeyVLBIYCKCEWUXRV-UHFFFAOYSA-N
MW388.41 g/mol
LogP1.94
Rot. Bonds5

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

3-ethoxy-N-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide (PubChem CID 4957776) has the molecular formula C17H16N4O5S and a molecular weight of 388.41 g/mol. Its IUPAC name is 3-ethoxy-N-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-ethoxy-N-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide
PubChem CID4957776
Molecular FormulaC17H16N4O5S
Molecular Weight388.41 g/mol
Exact Mass388.08
IUPAC Name3-ethoxy-N-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide
SMILESCCOc1cccc(C(=O)NC(=S)NNC(=O)c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C17H16N4O5S/c1-2-26-12-7-5-6-11(10-12)15(22)18-17(27)20-19-16(23)13-8-3-4-9-14(13)21(24)25/h3-10H,2H2,1H3,(H,19,23)(H2,18,20,22,27)
InChIKeyVLBIYCKCEWUXRV-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

N-[[(2-bromobenzoyl)amino]carbamothioyl]-3-ethoxybenzamide
CID 4957845
4-heptoxy-N-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 4951043
N'-(4-ethoxybenzoyl)-2-nitrobenzohydrazide
CID 4948668
3-ethoxy-N-[[(4-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 4957781
2-nitro-N-[[(2-nitrobenzoyl)carbamothioylamino]carbamothioyl]benzamide
CID 11981700
3-(2-ethoxyethoxy)-N-[[(2-methylbenzoyl)amino]carbamothioyl]benzamide
CID 17140024
2-ethoxy-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 4927104
N-[(4-ethoxyphenyl)carbamothioyl]-2-nitrobenzamide
CID 882509
methyl 2-[(3-ethoxybenzoyl)carbamothioylamino]benzoate
CID 4957681
2-nitro-N-[[(2-phenoxyacetyl)amino]carbamothioyl]benzamide
CID 3469551
N-[[(2-nitrobenzoyl)amino]carbamothioyl]-2-pentoxybenzamide
CID 4947300
2-[(3-ethoxybenzoyl)carbamothioylamino]-N-ethylbenzamide
CID 4957748

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide?
The IUPAC name of 3-ethoxy-N-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide (CID 4957776) is 3-ethoxy-N-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide.
What is the SMILES notation for 3-ethoxy-N-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide?
The canonical SMILES for 3-ethoxy-N-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide is CCOc1cccc(C(=O)NC(=S)NNC(=O)c2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of 3-ethoxy-N-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide?
The InChIKey is VLBIYCKCEWUXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O5S/c1-2-26-12-7-5-6-11(10-12)15(22)18-17(27)20-19-16(23)13-8-3-4-9-14(13)21(24)25/h3-10H,2H2,1H3,(H,19,23)(H2,18,20,22,27).
What are the key properties of 3-ethoxy-N-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide?
3-ethoxy-N-[[(2-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 3-ethoxy-N-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide is sourced from PubChem (CID 4957776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).