2-(2,4-dibromo-6-methylphenoxy)-N-[[(2-nitrobenzoyl)amino]carbamothioyl]acetamide

C17H14Br2N4O5S — CID 4509477

IUPAC2-(2,4-dibromo-6-methylphenoxy)-N-[[(2-nitrobenzoyl)amino]carbamothioyl]acetamide
SMILESCc1cc(Br)cc(Br)c1OCC(=O)NC(=S)NNC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H14Br2N4O5S/c1-9-6-10(18)7-12(19)15(9)28-8-14(24)20-17(29)22-21-16(25)11-4-2-3-5-13(11)23(26)27/h2-7H,8H2,1H3,(H,21,25)(H2,20,22,24,29)
InChIKeyIVBXUJQLGMQNTC-UHFFFAOYSA-N
MW546.20 g/mol
LogP3.14
Rot. Bonds5

About 2-(2,4-dibromo-6-methylphenoxy)-N-[[(2-nitrobenzoyl)amino]carbamothioyl]acetamide

2-(2,4-dibromo-6-methylphenoxy)-N-[[(2-nitrobenzoyl)amino]carbamothioyl]acetamide (PubChem CID 4509477) has the molecular formula C17H14Br2N4O5S and a molecular weight of 546.20 g/mol. Its IUPAC name is 2-(2,4-dibromo-6-methylphenoxy)-N-[[(2-nitrobenzoyl)amino]carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(2,4-dibromo-6-methylphenoxy)-N-[[(2-nitrobenzoyl)amino]carbamothioyl]acetamide
PubChem CID4509477
Molecular FormulaC17H14Br2N4O5S
Molecular Weight546.20 g/mol
Exact Mass543.91
IUPAC Name2-(2,4-dibromo-6-methylphenoxy)-N-[[(2-nitrobenzoyl)amino]carbamothioyl]acetamide
SMILESCc1cc(Br)cc(Br)c1OCC(=O)NC(=S)NNC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H14Br2N4O5S/c1-9-6-10(18)7-12(19)15(9)28-8-14(24)20-17(29)22-21-16(25)11-4-2-3-5-13(11)23(26)27/h2-7H,8H2,1H3,(H,21,25)(H2,20,22,24,29)
InChIKeyIVBXUJQLGMQNTC-UHFFFAOYSA-N
XLogP3.14
TPSA122.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.20
LogP ≤ 53.14
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

2-bromo-N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3381490
N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-2-nitrobenzamide
CID 3484475
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-nitrobenzamide
CID 3138382
2-(2,4-dibromo-6-methylphenoxy)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]acetamide
CID 4510147
N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide
CID 4509663
N-(tert-butylcarbamothioyl)-2-(2,4-dibromo-6-methylphenoxy)acetamide
CID 3362713
2-(4-bromo-2-methylphenoxy)-N-[[(2-methylbenzoyl)amino]carbamothioyl]acetamide
CID 3486933
5-bromo-2-(2-methylpropoxy)-N-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 17051292
2-(4-chlorophenyl)-N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4937167
2-(2,4-dibromo-6-methylphenoxy)-N-(naphthalen-1-ylcarbamothioyl)acetamide
CID 3357985
2-nitro-N-[[(2-phenoxyacetyl)amino]carbamothioyl]benzamide
CID 3469551
N-[4-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 4509981

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dibromo-6-methylphenoxy)-N-[[(2-nitrobenzoyl)amino]carbamothioyl]acetamide?
The IUPAC name of 2-(2,4-dibromo-6-methylphenoxy)-N-[[(2-nitrobenzoyl)amino]carbamothioyl]acetamide (CID 4509477) is 2-(2,4-dibromo-6-methylphenoxy)-N-[[(2-nitrobenzoyl)amino]carbamothioyl]acetamide.
What is the SMILES notation for 2-(2,4-dibromo-6-methylphenoxy)-N-[[(2-nitrobenzoyl)amino]carbamothioyl]acetamide?
The canonical SMILES for 2-(2,4-dibromo-6-methylphenoxy)-N-[[(2-nitrobenzoyl)amino]carbamothioyl]acetamide is Cc1cc(Br)cc(Br)c1OCC(=O)NC(=S)NNC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-(2,4-dibromo-6-methylphenoxy)-N-[[(2-nitrobenzoyl)amino]carbamothioyl]acetamide?
The InChIKey is IVBXUJQLGMQNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Br2N4O5S/c1-9-6-10(18)7-12(19)15(9)28-8-14(24)20-17(29)22-21-16(25)11-4-2-3-5-13(11)23(26)27/h2-7H,8H2,1H3,(H,21,25)(H2,20,22,24,29).
What are the key properties of 2-(2,4-dibromo-6-methylphenoxy)-N-[[(2-nitrobenzoyl)amino]carbamothioyl]acetamide?
2-(2,4-dibromo-6-methylphenoxy)-N-[[(2-nitrobenzoyl)amino]carbamothioyl]acetamide has a molecular weight of 546.20 g/mol, XLogP of 3.14, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dibromo-6-methylphenoxy)-N-[[(2-nitrobenzoyl)amino]carbamothioyl]acetamide is sourced from PubChem (CID 4509477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).