5-bromo-2-ethoxy-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide

C23H21BrN2O3S — CID 17093702

IUPAC5-bromo-2-ethoxy-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide
SMILESCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccccc1OCc1ccccc1
InChIInChI=1S/C23H21BrN2O3S/c1-2-28-20-13-12-17(24)14-18(20)22(27)26-23(30)25-19-10-6-7-11-21(19)29-15-16-8-4-3-5-9-16/h3-14H,2,15H2,1H3,(H2,25,26,27,30)
InChIKeyUAJPGGVBRMXMSL-UHFFFAOYSA-N
MW485.40 g/mol
LogP5.55
Rot. Bonds7

About 5-bromo-2-ethoxy-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide

5-bromo-2-ethoxy-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide (PubChem CID 17093702) has the molecular formula C23H21BrN2O3S and a molecular weight of 485.40 g/mol. Its IUPAC name is 5-bromo-2-ethoxy-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-ethoxy-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide
PubChem CID17093702
Molecular FormulaC23H21BrN2O3S
Molecular Weight485.40 g/mol
Exact Mass484.05
IUPAC Name5-bromo-2-ethoxy-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide
SMILESCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccccc1OCc1ccccc1
InChIInChI=1S/C23H21BrN2O3S/c1-2-28-20-13-12-17(24)14-18(20)22(27)26-23(30)25-19-10-6-7-11-21(19)29-15-16-8-4-3-5-9-16/h3-14H,2,15H2,1H3,(H2,25,26,27,30)
InChIKeyUAJPGGVBRMXMSL-UHFFFAOYSA-N
XLogP5.55
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.40
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-hexoxy-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17093697
5-bromo-2-ethoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 17074427
5-bromo-2-ethoxy-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17353316
5-bromo-2-ethoxy-N-[[2-(methylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17354160
5-bromo-2-ethoxy-N-[[2-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17353296
5-bromo-2-(2-phenylethoxy)-N-[[2-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17131629
5-bromo-2-methoxy-N-(2-phenylmethoxyphenyl)benzamide
CID 17094328
2-(2-methoxyethoxy)-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17093705
5-bromo-2-hexoxy-N-[(2-methoxyphenyl)carbamothioyl]benzamide
CID 17343695
5-bromo-2-methoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 17094596
5-bromo-2-butoxy-N-[(2-carbamoylphenyl)carbamothioyl]benzamide
CID 17350375
5-bromo-N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357629

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-ethoxy-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-ethoxy-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide (CID 17093702) is 5-bromo-2-ethoxy-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-ethoxy-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-ethoxy-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide is CCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccccc1OCc1ccccc1.
What is the InChIKey of 5-bromo-2-ethoxy-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide?
The InChIKey is UAJPGGVBRMXMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN2O3S/c1-2-28-20-13-12-17(24)14-18(20)22(27)26-23(30)25-19-10-6-7-11-21(19)29-15-16-8-4-3-5-9-16/h3-14H,2,15H2,1H3,(H2,25,26,27,30).
What are the key properties of 5-bromo-2-ethoxy-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide?
5-bromo-2-ethoxy-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide has a molecular weight of 485.40 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-ethoxy-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 17093702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).