5-bromo-2-(2-phenylethoxy)-N-[[2-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide

C31H29BrN2O3S — CID 17131629

IUPAC5-bromo-2-(2-phenylethoxy)-N-[[2-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccccc1OCCCc1ccccc1)c1cc(Br)ccc1OCCc1ccccc1
InChIInChI=1S/C31H29BrN2O3S/c32-25-17-18-28(37-21-19-24-12-5-2-6-13-24)26(22-25)30(35)34-31(38)33-27-15-7-8-16-29(27)36-20-9-14-23-10-3-1-4-11-23/h1-8,10-13,15-18,22H,9,14,19-21H2,(H2,33,34,35,38)
InChIKeyXIWJYLGDNFGRIW-UHFFFAOYSA-N
MW589.56 g/mol
LogP7.21
Rot. Bonds11

About 5-bromo-2-(2-phenylethoxy)-N-[[2-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide

5-bromo-2-(2-phenylethoxy)-N-[[2-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide (PubChem CID 17131629) has the molecular formula C31H29BrN2O3S and a molecular weight of 589.56 g/mol. Its IUPAC name is 5-bromo-2-(2-phenylethoxy)-N-[[2-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-(2-phenylethoxy)-N-[[2-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
PubChem CID17131629
Molecular FormulaC31H29BrN2O3S
Molecular Weight589.56 g/mol
Exact Mass588.11
IUPAC Name5-bromo-2-(2-phenylethoxy)-N-[[2-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccccc1OCCCc1ccccc1)c1cc(Br)ccc1OCCc1ccccc1
InChIInChI=1S/C31H29BrN2O3S/c32-25-17-18-28(37-21-19-24-12-5-2-6-13-24)26(22-25)30(35)34-31(38)33-27-15-7-8-16-29(27)36-20-9-14-23-10-3-1-4-11-23/h1-8,10-13,15-18,22H,9,14,19-21H2,(H2,33,34,35,38)
InChIKeyXIWJYLGDNFGRIW-UHFFFAOYSA-N
XLogP7.21
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.56
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[(2,3-dichlorophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17046675
5-bromo-2-hexoxy-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17093697
5-bromo-2-butoxy-N-[2-(3-phenylpropoxy)phenyl]benzamide
CID 17131495
5-bromo-2-ethoxy-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17093702
5-bromo-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17046767
N-[(3-acetamidophenyl)carbamothioyl]-5-bromo-2-(2-phenylethoxy)benzamide
CID 17190001
N-[(2-bromophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628446
5-bromo-2-butoxy-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17142365
5-bromo-2-butoxy-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17133425
5-bromo-2-hexoxy-N-[(2-methoxyphenyl)carbamothioyl]benzamide
CID 17343695
5-bromo-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 28642968
5-bromo-2-(2-phenylethoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 17046599

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-phenylethoxy)-N-[[2-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-(2-phenylethoxy)-N-[[2-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide (CID 17131629) is 5-bromo-2-(2-phenylethoxy)-N-[[2-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-(2-phenylethoxy)-N-[[2-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-(2-phenylethoxy)-N-[[2-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide is O=C(NC(=S)Nc1ccccc1OCCCc1ccccc1)c1cc(Br)ccc1OCCc1ccccc1.
What is the InChIKey of 5-bromo-2-(2-phenylethoxy)-N-[[2-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide?
The InChIKey is XIWJYLGDNFGRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29BrN2O3S/c32-25-17-18-28(37-21-19-24-12-5-2-6-13-24)26(22-25)30(35)34-31(38)33-27-15-7-8-16-29(27)36-20-9-14-23-10-3-1-4-11-23/h1-8,10-13,15-18,22H,9,14,19-21H2,(H2,33,34,35,38).
What are the key properties of 5-bromo-2-(2-phenylethoxy)-N-[[2-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide?
5-bromo-2-(2-phenylethoxy)-N-[[2-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide has a molecular weight of 589.56 g/mol, XLogP of 7.21, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-phenylethoxy)-N-[[2-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17131629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).