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

C26H27BrN2O3S — CID 17142365

IUPAC5-bromo-2-butoxy-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
SMILESCCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1cccc(OCCc2ccccc2)c1
InChIInChI=1S/C26H27BrN2O3S/c1-2-3-15-32-24-13-12-20(27)17-23(24)25(30)29-26(33)28-21-10-7-11-22(18-21)31-16-14-19-8-5-4-6-9-19/h4-13,17-18H,2-3,14-16H2,1H3,(H2,28,29,30,33)
InChIKeyAOCFHPNWILLTNT-UHFFFAOYSA-N
MW527.48 g/mol
LogP6.38
Rot. Bonds10

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

5-bromo-2-butoxy-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide (PubChem CID 17142365) has the molecular formula C26H27BrN2O3S and a molecular weight of 527.48 g/mol. Its IUPAC name is 5-bromo-2-butoxy-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-butoxy-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
PubChem CID17142365
Molecular FormulaC26H27BrN2O3S
Molecular Weight527.48 g/mol
Exact Mass526.09
IUPAC Name5-bromo-2-butoxy-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
SMILESCCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1cccc(OCCc2ccccc2)c1
InChIInChI=1S/C26H27BrN2O3S/c1-2-3-15-32-24-13-12-20(27)17-23(24)25(30)29-26(33)28-21-10-7-11-22(18-21)31-16-14-19-8-5-4-6-9-19/h4-13,17-18H,2-3,14-16H2,1H3,(H2,28,29,30,33)
InChIKeyAOCFHPNWILLTNT-UHFFFAOYSA-N
XLogP6.38
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.48
LogP ≤ 56.38
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-2-butoxy-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17133425
5-bromo-2-butoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 17350414
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
5-bromo-2-butoxy-N-(phenylcarbamothioyl)benzamide
CID 17350353
5-bromo-2-butoxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154919
5-bromo-2-butoxy-N-[(3-methylphenyl)carbamothioyl]benzamide
CID 17350349
5-bromo-N-(3-ethoxyphenyl)-2-(2-phenylethoxy)benzamide
CID 17098212
N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628562
3-bromo-N-[(3-hexoxyphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17094955
5-bromo-2-methoxy-N-[3-(2-phenylethoxy)phenyl]benzamide
CID 17142257
N-[(3-benzamidophenyl)carbamothioyl]-5-bromo-2-hexoxybenzamide
CID 17235186

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-butoxy-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-butoxy-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide (CID 17142365) is 5-bromo-2-butoxy-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-butoxy-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-butoxy-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide is CCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1cccc(OCCc2ccccc2)c1.
What is the InChIKey of 5-bromo-2-butoxy-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide?
The InChIKey is AOCFHPNWILLTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN2O3S/c1-2-3-15-32-24-13-12-20(27)17-23(24)25(30)29-26(33)28-21-10-7-11-22(18-21)31-16-14-19-8-5-4-6-9-19/h4-13,17-18H,2-3,14-16H2,1H3,(H2,28,29,30,33).
What are the key properties of 5-bromo-2-butoxy-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide?
5-bromo-2-butoxy-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide has a molecular weight of 527.48 g/mol, XLogP of 6.38, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-butoxy-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17142365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).