3-bromo-4-hexoxy-N-(1-phenylethylcarbamothioyl)benzamide

C22H27BrN2O2S — CID 4959757

IUPAC3-bromo-4-hexoxy-N-(1-phenylethylcarbamothioyl)benzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)NC(C)c2ccccc2)cc1Br
InChIInChI=1S/C22H27BrN2O2S/c1-3-4-5-9-14-27-20-13-12-18(15-19(20)23)21(26)25-22(28)24-16(2)17-10-7-6-8-11-17/h6-8,10-13,15-16H,3-5,9,14H2,1-2H3,(H2,24,25,26,28)
InChIKeyGZOMPXVEYJQZOK-UHFFFAOYSA-N
MW463.44 g/mol
LogP5.77
Rot. Bonds9

About 3-bromo-4-hexoxy-N-(1-phenylethylcarbamothioyl)benzamide

3-bromo-4-hexoxy-N-(1-phenylethylcarbamothioyl)benzamide (PubChem CID 4959757) has the molecular formula C22H27BrN2O2S and a molecular weight of 463.44 g/mol. Its IUPAC name is 3-bromo-4-hexoxy-N-(1-phenylethylcarbamothioyl)benzamide.

Molecular Properties

Compound Name3-bromo-4-hexoxy-N-(1-phenylethylcarbamothioyl)benzamide
PubChem CID4959757
Molecular FormulaC22H27BrN2O2S
Molecular Weight463.44 g/mol
Exact Mass462.10
IUPAC Name3-bromo-4-hexoxy-N-(1-phenylethylcarbamothioyl)benzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)NC(C)c2ccccc2)cc1Br
InChIInChI=1S/C22H27BrN2O2S/c1-3-4-5-9-14-27-20-13-12-18(15-19(20)23)21(26)25-22(28)24-16(2)17-10-7-6-8-11-17/h6-8,10-13,15-16H,3-5,9,14H2,1-2H3,(H2,24,25,26,28)
InChIKeyGZOMPXVEYJQZOK-UHFFFAOYSA-N
XLogP5.77
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.44
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

3-bromo-4-hexoxy-N-(methylcarbamothioyl)benzamide
CID 4959869
3-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-hexoxybenzamide
CID 17199247
3-bromo-N-(heptylcarbamothioyl)-4-(2-phenylethoxy)benzamide
CID 17073002
3-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959881
3-bromo-4-hexoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide
CID 4959904
3-bromo-N-[(4-butoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959876
3-bromo-N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-4-hexoxybenzamide
CID 4959893
3-bromo-N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-4-hexoxybenzamide
CID 4959870
3-bromo-4-hexoxy-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4959891
3-bromo-N-[[3-(tert-butylcarbamoyl)phenyl]carbamothioyl]-4-hexoxybenzamide
CID 43887375
3-bromo-4-hexoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
CID 4959974
3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-hexoxybenzamide
CID 54784702

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-hexoxy-N-(1-phenylethylcarbamothioyl)benzamide?
The IUPAC name of 3-bromo-4-hexoxy-N-(1-phenylethylcarbamothioyl)benzamide (CID 4959757) is 3-bromo-4-hexoxy-N-(1-phenylethylcarbamothioyl)benzamide.
What is the SMILES notation for 3-bromo-4-hexoxy-N-(1-phenylethylcarbamothioyl)benzamide?
The canonical SMILES for 3-bromo-4-hexoxy-N-(1-phenylethylcarbamothioyl)benzamide is CCCCCCOc1ccc(C(=O)NC(=S)NC(C)c2ccccc2)cc1Br.
What is the InChIKey of 3-bromo-4-hexoxy-N-(1-phenylethylcarbamothioyl)benzamide?
The InChIKey is GZOMPXVEYJQZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O2S/c1-3-4-5-9-14-27-20-13-12-18(15-19(20)23)21(26)25-22(28)24-16(2)17-10-7-6-8-11-17/h6-8,10-13,15-16H,3-5,9,14H2,1-2H3,(H2,24,25,26,28).
What are the key properties of 3-bromo-4-hexoxy-N-(1-phenylethylcarbamothioyl)benzamide?
3-bromo-4-hexoxy-N-(1-phenylethylcarbamothioyl)benzamide has a molecular weight of 463.44 g/mol, XLogP of 5.77, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-hexoxy-N-(1-phenylethylcarbamothioyl)benzamide is sourced from PubChem (CID 4959757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).