2-bromo-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide

C22H18BrN3O3S — CID 3509710

IUPAC2-bromo-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
SMILESO=C(COc1ccccc1-c1ccccc1)NNC(=S)NC(=O)c1ccccc1Br
InChIInChI=1S/C22H18BrN3O3S/c23-18-12-6-4-11-17(18)21(28)24-22(30)26-25-20(27)14-29-19-13-7-5-10-16(19)15-8-2-1-3-9-15/h1-13H,14H2,(H,25,27)(H2,24,26,28,30)
InChIKeyUWFDXJDCHCSEGB-UHFFFAOYSA-N
MW484.38 g/mol
LogP3.83
Rot. Bonds5

About 2-bromo-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide

2-bromo-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide (PubChem CID 3509710) has the molecular formula C22H18BrN3O3S and a molecular weight of 484.38 g/mol. Its IUPAC name is 2-bromo-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
PubChem CID3509710
Molecular FormulaC22H18BrN3O3S
Molecular Weight484.38 g/mol
Exact Mass483.03
IUPAC Name2-bromo-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
SMILESO=C(COc1ccccc1-c1ccccc1)NNC(=S)NC(=O)c1ccccc1Br
InChIInChI=1S/C22H18BrN3O3S/c23-18-12-6-4-11-17(18)21(28)24-22(30)26-25-20(27)14-29-19-13-7-5-10-16(19)15-8-2-1-3-9-15/h1-13H,14H2,(H,25,27)(H2,24,26,28,30)
InChIKeyUWFDXJDCHCSEGB-UHFFFAOYSA-N
XLogP3.83
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.38
LogP ≤ 53.83
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-bromo-N-[[(2-naphthalen-1-yloxyacetyl)amino]carbamothioyl]benzamide
CID 5088026
2-pentoxy-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4947291
3-bromo-4-hexoxy-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4959891
2-[[[2-(2-phenylphenoxy)acetyl]amino]carbamoyl]benzoic acid
CID 5088878
2-(2-methylphenyl)-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 26164254
N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]octanamide
CID 4959020
1-N',4-N'-bis[2-(2-phenylphenoxy)acetyl]benzene-1,4-dicarbohydrazide
CID 3554709
2-bromo-N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3381490
(E)-3-(2-bromophenyl)-N'-[2-(2-phenylphenoxy)acetyl]prop-2-enehydrazide
CID 26840564
N'-acetyl-2-(2-phenylphenoxy)acetohydrazide
CID 922584
2-(2-bromo-4-chlorophenoxy)-N'-[2-(2-phenylphenoxy)acetyl]acetohydrazide
CID 3479657
N-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioyl]-2-iodobenzamide
CID 3528834

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide?
The IUPAC name of 2-bromo-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide (CID 3509710) is 2-bromo-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide.
What is the SMILES notation for 2-bromo-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide?
The canonical SMILES for 2-bromo-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide is O=C(COc1ccccc1-c1ccccc1)NNC(=S)NC(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide?
The InChIKey is UWFDXJDCHCSEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN3O3S/c23-18-12-6-4-11-17(18)21(28)24-22(30)26-25-20(27)14-29-19-13-7-5-10-16(19)15-8-2-1-3-9-15/h1-13H,14H2,(H,25,27)(H2,24,26,28,30).
What are the key properties of 2-bromo-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide?
2-bromo-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide has a molecular weight of 484.38 g/mol, XLogP of 3.83, 5 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-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide is sourced from PubChem (CID 3509710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).