N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(4-nitrophenoxy)acetamide

C17H15BrN4O6S — CID 4509204

IUPACN-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(4-nitrophenoxy)acetamide
SMILESO=C(COc1ccc(Br)cc1)NNC(=S)NC(=O)COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15BrN4O6S/c18-11-1-5-13(6-2-11)28-10-16(24)20-21-17(29)19-15(23)9-27-14-7-3-12(4-8-14)22(25)26/h1-8H,9-10H2,(H,20,24)(H2,19,21,23,29)
InChIKeyAHVUXNKJMBQGEL-UHFFFAOYSA-N
MW483.30 g/mol
LogP1.84
Rot. Bonds7

About N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(4-nitrophenoxy)acetamide

N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(4-nitrophenoxy)acetamide (PubChem CID 4509204) has the molecular formula C17H15BrN4O6S and a molecular weight of 483.30 g/mol. Its IUPAC name is N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(4-nitrophenoxy)acetamide
PubChem CID4509204
Molecular FormulaC17H15BrN4O6S
Molecular Weight483.30 g/mol
Exact Mass481.99
IUPAC NameN-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(4-nitrophenoxy)acetamide
SMILESO=C(COc1ccc(Br)cc1)NNC(=S)NC(=O)COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15BrN4O6S/c18-11-1-5-13(6-2-11)28-10-16(24)20-21-17(29)19-15(23)9-27-14-7-3-12(4-8-14)22(25)26/h1-8H,9-10H2,(H,20,24)(H2,19,21,23,29)
InChIKeyAHVUXNKJMBQGEL-UHFFFAOYSA-N
XLogP1.84
TPSA131.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.30
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

2-(4-methoxyphenoxy)-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3307651
2-(4-nitrophenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide
CID 4508872
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-nitrobenzamide
CID 3138382
3-bromo-4-methyl-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4511323
N'-[2-(4-bromophenoxy)acetyl]-2-(4-nitrophenoxy)propanehydrazide
CID 4951401
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-phenylacetamide
CID 4505092
4-nitro-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3279473
5-bromo-2-(3-methylbutoxy)-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17351198
2-(4-bromophenoxy)-N-[2-(2-chloro-4-nitroanilino)ethylcarbamothioyl]acetamide
CID 3392317
N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]-2-(4-nitrophenoxy)acetamide
CID 4509369
N-(2,4-dichlorophenyl)-4-[2-[[2-(4-nitrophenoxy)acetyl]carbamothioyl]hydrazinyl]-4-oxobutanamide
CID 4509200
2-(4-bromophenoxy)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4508285

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(4-nitrophenoxy)acetamide?
The IUPAC name of N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(4-nitrophenoxy)acetamide (CID 4509204) is N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(4-nitrophenoxy)acetamide.
What is the SMILES notation for N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(4-nitrophenoxy)acetamide?
The canonical SMILES for N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(4-nitrophenoxy)acetamide is O=C(COc1ccc(Br)cc1)NNC(=S)NC(=O)COc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(4-nitrophenoxy)acetamide?
The InChIKey is AHVUXNKJMBQGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN4O6S/c18-11-1-5-13(6-2-11)28-10-16(24)20-21-17(29)19-15(23)9-27-14-7-3-12(4-8-14)22(25)26/h1-8H,9-10H2,(H,20,24)(H2,19,21,23,29).
What are the key properties of N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(4-nitrophenoxy)acetamide?
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(4-nitrophenoxy)acetamide has a molecular weight of 483.30 g/mol, XLogP of 1.84, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(4-nitrophenoxy)acetamide is sourced from PubChem (CID 4509204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).