5-bromo-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide

C30H27BrN2O4S — CID 17046767

IUPAC5-bromo-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
SMILESO=C(NC(=S)Nc1ccc(OCCOc2ccccc2)cc1)c1cc(Br)ccc1OCCc1ccccc1
InChIInChI=1S/C30H27BrN2O4S/c31-23-11-16-28(37-18-17-22-7-3-1-4-8-22)27(21-23)29(34)33-30(38)32-24-12-14-26(15-13-24)36-20-19-35-25-9-5-2-6-10-25/h1-16,21H,17-20H2,(H2,32,33,34,38)
InChIKeyBKPOZZVAOUXXAM-UHFFFAOYSA-N
MW591.53 g/mol
LogP6.66
Rot. Bonds11

About 5-bromo-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide

5-bromo-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide (PubChem CID 17046767) has the molecular formula C30H27BrN2O4S and a molecular weight of 591.53 g/mol. Its IUPAC name is 5-bromo-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide.

Molecular Properties

Compound Name5-bromo-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
PubChem CID17046767
Molecular FormulaC30H27BrN2O4S
Molecular Weight591.53 g/mol
Exact Mass590.09
IUPAC Name5-bromo-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
SMILESO=C(NC(=S)Nc1ccc(OCCOc2ccccc2)cc1)c1cc(Br)ccc1OCCc1ccccc1
InChIInChI=1S/C30H27BrN2O4S/c31-23-11-16-28(37-18-17-22-7-3-1-4-8-22)27(21-23)29(34)33-30(38)32-24-12-14-26(15-13-24)36-20-19-35-25-9-5-2-6-10-25/h1-16,21H,17-20H2,(H2,32,33,34,38)
InChIKeyBKPOZZVAOUXXAM-UHFFFAOYSA-N
XLogP6.66
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.53
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-2-butoxy-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17142365
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
5-bromo-N-[[4-[(2-methylbenzoyl)amino]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17251817
5-bromo-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 54780973
N-[(3-acetamidophenyl)carbamothioyl]-5-bromo-2-(2-phenylethoxy)benzamide
CID 17190001
5-bromo-2-propoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide
CID 17352134
5-bromo-2-butoxy-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17133425
5-bromo-2-ethoxy-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17353316
5-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17046823
N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628562
5-bromo-N-(4-ethoxyphenyl)-2-(2-phenylethoxy)benzamide
CID 17046073

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide?
The IUPAC name of 5-bromo-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide (CID 17046767) is 5-bromo-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide.
What is the SMILES notation for 5-bromo-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide?
The canonical SMILES for 5-bromo-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide is O=C(NC(=S)Nc1ccc(OCCOc2ccccc2)cc1)c1cc(Br)ccc1OCCc1ccccc1.
What is the InChIKey of 5-bromo-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide?
The InChIKey is BKPOZZVAOUXXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27BrN2O4S/c31-23-11-16-28(37-18-17-22-7-3-1-4-8-22)27(21-23)29(34)33-30(38)32-24-12-14-26(15-13-24)36-20-19-35-25-9-5-2-6-10-25/h1-16,21H,17-20H2,(H2,32,33,34,38).
What are the key properties of 5-bromo-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide?
5-bromo-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide has a molecular weight of 591.53 g/mol, XLogP of 6.66, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide is sourced from PubChem (CID 17046767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).