N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-2-nitrobenzamide

C17H15BrN4O5S — CID 3484475

IUPACN-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-2-nitrobenzamide
SMILESCc1cc(OCC(=O)NNC(=S)NC(=O)c2ccccc2[N+](=O)[O-])ccc1Br
InChIInChI=1S/C17H15BrN4O5S/c1-10-8-11(6-7-13(10)18)27-9-15(23)20-21-17(28)19-16(24)12-4-2-3-5-14(12)22(25)26/h2-8H,9H2,1H3,(H,20,23)(H2,19,21,24,28)
InChIKeyDJAQDWITPUSXHW-UHFFFAOYSA-N
MW467.30 g/mol
LogP2.38
Rot. Bonds5

About N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-2-nitrobenzamide

N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-2-nitrobenzamide (PubChem CID 3484475) has the molecular formula C17H15BrN4O5S and a molecular weight of 467.30 g/mol. Its IUPAC name is N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-2-nitrobenzamide
PubChem CID3484475
Molecular FormulaC17H15BrN4O5S
Molecular Weight467.30 g/mol
Exact Mass465.99
IUPAC NameN-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-2-nitrobenzamide
SMILESCc1cc(OCC(=O)NNC(=S)NC(=O)c2ccccc2[N+](=O)[O-])ccc1Br
InChIInChI=1S/C17H15BrN4O5S/c1-10-8-11(6-7-13(10)18)27-9-15(23)20-21-17(28)19-16(24)12-4-2-3-5-14(12)22(25)26/h2-8H,9H2,1H3,(H,20,23)(H2,19,21,24,28)
InChIKeyDJAQDWITPUSXHW-UHFFFAOYSA-N
XLogP2.38
TPSA122.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.30
LogP ≤ 52.38
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
N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide
CID 4950518
2-nitro-N-[[(2-phenoxyacetyl)amino]carbamothioyl]benzamide
CID 3469551
N-[[[2-(4-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-nitrobenzamide
CID 4923804
N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4922762
2-(2,4-dibromo-6-methylphenoxy)-N-[[(2-nitrobenzoyl)amino]carbamothioyl]acetamide
CID 4509477
2-nitro-N-[[(2-nitrobenzoyl)carbamothioylamino]carbamothioyl]benzamide
CID 11981700
N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-2-nitrobenzamide
CID 3474300
N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-3-iodo-4-methylbenzamide
CID 3466889
2-(4-bromo-3-methylphenoxy)-N-[(phenylcarbamoylamino)carbamothioyl]acetamide
CID 4511455
3-bromo-4-methyl-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4511323
N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide
CID 4936011

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-2-nitrobenzamide?
The IUPAC name of N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-2-nitrobenzamide (CID 3484475) is N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-2-nitrobenzamide.
What is the SMILES notation for N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-2-nitrobenzamide?
The canonical SMILES for N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-2-nitrobenzamide is Cc1cc(OCC(=O)NNC(=S)NC(=O)c2ccccc2[N+](=O)[O-])ccc1Br.
What is the InChIKey of N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-2-nitrobenzamide?
The InChIKey is DJAQDWITPUSXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN4O5S/c1-10-8-11(6-7-13(10)18)27-9-15(23)20-21-17(28)19-16(24)12-4-2-3-5-14(12)22(25)26/h2-8H,9H2,1H3,(H,20,23)(H2,19,21,24,28).
What are the key properties of N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-2-nitrobenzamide?
N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-2-nitrobenzamide has a molecular weight of 467.30 g/mol, XLogP of 2.38, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-2-nitrobenzamide is sourced from PubChem (CID 3484475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).