2-bromo-N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]benzamide

C17H14Br3N3O3S — CID 3381490

IUPAC2-bromo-N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
SMILESCc1cc(Br)cc(Br)c1OCC(=O)NNC(=S)NC(=O)c1ccccc1Br
InChIInChI=1S/C17H14Br3N3O3S/c1-9-6-10(18)7-13(20)15(9)26-8-14(24)22-23-17(27)21-16(25)11-4-2-3-5-12(11)19/h2-7H,8H2,1H3,(H,22,24)(H2,21,23,25,27)
InChIKeyJVNZLKVWZCPMJM-UHFFFAOYSA-N
MW580.10 g/mol
LogP4.00
Rot. Bonds4

About 2-bromo-N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]benzamide

2-bromo-N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]benzamide (PubChem CID 3381490) has the molecular formula C17H14Br3N3O3S and a molecular weight of 580.10 g/mol. Its IUPAC name is 2-bromo-N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
PubChem CID3381490
Molecular FormulaC17H14Br3N3O3S
Molecular Weight580.10 g/mol
Exact Mass576.83
IUPAC Name2-bromo-N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
SMILESCc1cc(Br)cc(Br)c1OCC(=O)NNC(=S)NC(=O)c1ccccc1Br
InChIInChI=1S/C17H14Br3N3O3S/c1-9-6-10(18)7-13(20)15(9)26-8-14(24)22-23-17(27)21-16(25)11-4-2-3-5-12(11)19/h2-7H,8H2,1H3,(H,22,24)(H2,21,23,25,27)
InChIKeyJVNZLKVWZCPMJM-UHFFFAOYSA-N
XLogP4.00
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.10
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dibromo-6-methylphenoxy)-N-[[(2-nitrobenzoyl)amino]carbamothioyl]acetamide
CID 4509477
N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17353934
N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]-4-propan-2-yloxybenzamide
CID 4952364
2-(4-chlorophenyl)-N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4937167
N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide
CID 4509663
2-bromo-N-[[(2-naphthalen-1-yloxyacetyl)amino]carbamothioyl]benzamide
CID 5088026
N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-ethoxyethoxy)benzamide
CID 17140059
ethyl 4-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate
CID 4502844
ethyl 4-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobut-2-enoate
CID 3501549
N-(2-bromophenyl)-2-(2,4-dibromo-6-methylphenoxy)acetamide
CID 3249849
N-[4-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamoyl]phenyl]-2-methylbenzamide
CID 4504600
2-(2,4-dibromo-6-methylphenoxy)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]acetamide
CID 4510147

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]benzamide?
The IUPAC name of 2-bromo-N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]benzamide (CID 3381490) is 2-bromo-N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]benzamide.
What is the SMILES notation for 2-bromo-N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]benzamide?
The canonical SMILES for 2-bromo-N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]benzamide is Cc1cc(Br)cc(Br)c1OCC(=O)NNC(=S)NC(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]benzamide?
The InChIKey is JVNZLKVWZCPMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Br3N3O3S/c1-9-6-10(18)7-13(20)15(9)26-8-14(24)22-23-17(27)21-16(25)11-4-2-3-5-12(11)19/h2-7H,8H2,1H3,(H,22,24)(H2,21,23,25,27).
What are the key properties of 2-bromo-N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]benzamide?
2-bromo-N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]benzamide has a molecular weight of 580.10 g/mol, XLogP of 4.00, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]benzamide is sourced from PubChem (CID 3381490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).