2-[[2-(4-bromophenoxy)acetyl]carbamothioylamino]-N-phenylbenzamide

C22H18BrN3O3S — CID 3342560

IUPAC2-[[2-(4-bromophenoxy)acetyl]carbamothioylamino]-N-phenylbenzamide
SMILESO=C(COc1ccc(Br)cc1)NC(=S)Nc1ccccc1C(=O)Nc1ccccc1
InChIInChI=1S/C22H18BrN3O3S/c23-15-10-12-17(13-11-15)29-14-20(27)26-22(30)25-19-9-5-4-8-18(19)21(28)24-16-6-2-1-3-7-16/h1-13H,14H2,(H,24,28)(H2,25,26,27,30)
InChIKeyXIOWOKJBMWZNET-UHFFFAOYSA-N
MW484.38 g/mol
LogP4.59
Rot. Bonds6

About 2-[[2-(4-bromophenoxy)acetyl]carbamothioylamino]-N-phenylbenzamide

2-[[2-(4-bromophenoxy)acetyl]carbamothioylamino]-N-phenylbenzamide (PubChem CID 3342560) has the molecular formula C22H18BrN3O3S and a molecular weight of 484.38 g/mol. Its IUPAC name is 2-[[2-(4-bromophenoxy)acetyl]carbamothioylamino]-N-phenylbenzamide.

Molecular Properties

Compound Name2-[[2-(4-bromophenoxy)acetyl]carbamothioylamino]-N-phenylbenzamide
PubChem CID3342560
Molecular FormulaC22H18BrN3O3S
Molecular Weight484.38 g/mol
Exact Mass483.03
IUPAC Name2-[[2-(4-bromophenoxy)acetyl]carbamothioylamino]-N-phenylbenzamide
SMILESO=C(COc1ccc(Br)cc1)NC(=S)Nc1ccccc1C(=O)Nc1ccccc1
InChIInChI=1S/C22H18BrN3O3S/c23-15-10-12-17(13-11-15)29-14-20(27)26-22(30)25-19-9-5-4-8-18(19)21(28)24-16-6-2-1-3-7-16/h1-13H,14H2,(H,24,28)(H2,25,26,27,30)
InChIKeyXIOWOKJBMWZNET-UHFFFAOYSA-N
XLogP4.59
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.38
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(4-chlorophenoxy)acetyl]carbamothioylamino]-N-phenylbenzamide
CID 4632520
2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]-N-phenylbenzamide
CID 5118088
4-[2-[[2-(4-bromophenoxy)acetyl]carbamothioyl]hydrazinyl]-4-oxo-N-phenylbutanamide
CID 4508282
2-[[2-(2-bromo-4-methylphenoxy)acetyl]carbamothioylamino]-N-phenylbenzamide
CID 3291332
2-(4-bromophenoxy)-N-[(2-ethoxyphenyl)carbamothioyl]acetamide
CID 21212223
2-[[2-(4-bromophenoxy)acetyl]amino]-N-pyridin-3-ylbenzamide
CID 30335928
N-[(4-acetamidophenyl)carbamothioyl]-2-(4-bromophenoxy)acetamide
CID 1016462
N-phenyl-2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 4956837
2-[[2-(4-bromophenoxy)acetyl]amino]-N-(3,4-dimethylphenyl)benzamide
CID 4944441
methyl 2-[[2-(4-methylphenoxy)acetyl]carbamothioylamino]benzoate
CID 1344218
5-bromo-2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]benzoic acid
CID 4514200
N-[(2-methylphenyl)carbamothioyl]-2-[4-[2-[(2-methylphenyl)carbamothioylamino]-2-oxoethoxy]phenoxy]acetamide
CID 3644357

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromophenoxy)acetyl]carbamothioylamino]-N-phenylbenzamide?
The IUPAC name of 2-[[2-(4-bromophenoxy)acetyl]carbamothioylamino]-N-phenylbenzamide (CID 3342560) is 2-[[2-(4-bromophenoxy)acetyl]carbamothioylamino]-N-phenylbenzamide.
What is the SMILES notation for 2-[[2-(4-bromophenoxy)acetyl]carbamothioylamino]-N-phenylbenzamide?
The canonical SMILES for 2-[[2-(4-bromophenoxy)acetyl]carbamothioylamino]-N-phenylbenzamide is O=C(COc1ccc(Br)cc1)NC(=S)Nc1ccccc1C(=O)Nc1ccccc1.
What is the InChIKey of 2-[[2-(4-bromophenoxy)acetyl]carbamothioylamino]-N-phenylbenzamide?
The InChIKey is XIOWOKJBMWZNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN3O3S/c23-15-10-12-17(13-11-15)29-14-20(27)26-22(30)25-19-9-5-4-8-18(19)21(28)24-16-6-2-1-3-7-16/h1-13H,14H2,(H,24,28)(H2,25,26,27,30).
What are the key properties of 2-[[2-(4-bromophenoxy)acetyl]carbamothioylamino]-N-phenylbenzamide?
2-[[2-(4-bromophenoxy)acetyl]carbamothioylamino]-N-phenylbenzamide has a molecular weight of 484.38 g/mol, XLogP of 4.59, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromophenoxy)acetyl]carbamothioylamino]-N-phenylbenzamide is sourced from PubChem (CID 3342560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).