N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-2-nitrobenzamide

C20H15BrN4O5S — CID 3474300

IUPACN-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-2-nitrobenzamide
SMILESO=C(COc1ccc2ccccc2c1Br)NNC(=S)NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H15BrN4O5S/c21-18-13-6-2-1-5-12(13)9-10-16(18)30-11-17(26)23-24-20(31)22-19(27)14-7-3-4-8-15(14)25(28)29/h1-10H,11H2,(H,23,26)(H2,22,24,27,31)
InChIKeyWITCYVWCXDZVKN-UHFFFAOYSA-N
MW503.33 g/mol
LogP3.22
Rot. Bonds5

About N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-2-nitrobenzamide

N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-2-nitrobenzamide (PubChem CID 3474300) has the molecular formula C20H15BrN4O5S and a molecular weight of 503.33 g/mol. Its IUPAC name is N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-2-nitrobenzamide
PubChem CID3474300
Molecular FormulaC20H15BrN4O5S
Molecular Weight503.33 g/mol
Exact Mass501.99
IUPAC NameN-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-2-nitrobenzamide
SMILESO=C(COc1ccc2ccccc2c1Br)NNC(=S)NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H15BrN4O5S/c21-18-13-6-2-1-5-12(13)9-10-16(18)30-11-17(26)23-24-20(31)22-19(27)14-7-3-4-8-15(14)25(28)29/h1-10H,11H2,(H,23,26)(H2,22,24,27,31)
InChIKeyWITCYVWCXDZVKN-UHFFFAOYSA-N
XLogP3.22
TPSA122.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.33
LogP ≤ 53.22
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-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-nitrobenzamide
CID 3138382
2-nitro-N-[[(2-phenoxyacetyl)amino]carbamothioyl]benzamide
CID 3469551
N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide
CID 4513120
N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-4-chlorobenzamide
CID 3547891
2-nitro-N-[[(2-nitrobenzoyl)carbamothioylamino]carbamothioyl]benzamide
CID 11981700
N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-2-nitrobenzamide
CID 3484475
(E)-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176402
2-bromo-N-[[(2-naphthalen-1-yloxyacetyl)amino]carbamothioyl]benzamide
CID 5088026
3-bromo-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17357061
N-[[[2-(4-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-nitrobenzamide
CID 4923804
3-bromo-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17073163
5-bromo-2-(2-methylpropoxy)-N-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 17051292

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-2-nitrobenzamide?
The IUPAC name of N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-2-nitrobenzamide (CID 3474300) is N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-2-nitrobenzamide.
What is the SMILES notation for N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-2-nitrobenzamide?
The canonical SMILES for N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-2-nitrobenzamide is O=C(COc1ccc2ccccc2c1Br)NNC(=S)NC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-2-nitrobenzamide?
The InChIKey is WITCYVWCXDZVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN4O5S/c21-18-13-6-2-1-5-12(13)9-10-16(18)30-11-17(26)23-24-20(31)22-19(27)14-7-3-4-8-15(14)25(28)29/h1-10H,11H2,(H,23,26)(H2,22,24,27,31).
What are the key properties of N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-2-nitrobenzamide?
N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-2-nitrobenzamide has a molecular weight of 503.33 g/mol, XLogP of 3.22, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-2-nitrobenzamide is sourced from PubChem (CID 3474300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).