3-bromo-N-(heptylcarbamothioyl)-4-(2-phenylethoxy)benzamide

C23H29BrN2O2S — CID 17073002

IUPAC3-bromo-N-(heptylcarbamothioyl)-4-(2-phenylethoxy)benzamide
SMILESCCCCCCCNC(=S)NC(=O)c1ccc(OCCc2ccccc2)c(Br)c1
InChIInChI=1S/C23H29BrN2O2S/c1-2-3-4-5-9-15-25-23(29)26-22(27)19-12-13-21(20(24)17-19)28-16-14-18-10-7-6-8-11-18/h6-8,10-13,17H,2-5,9,14-16H2,1H3,(H2,25,26,27,29)
InChIKeyCETSUOLZONOSEH-UHFFFAOYSA-N
MW477.47 g/mol
LogP5.65
Rot. Bonds11

About 3-bromo-N-(heptylcarbamothioyl)-4-(2-phenylethoxy)benzamide

3-bromo-N-(heptylcarbamothioyl)-4-(2-phenylethoxy)benzamide (PubChem CID 17073002) has the molecular formula C23H29BrN2O2S and a molecular weight of 477.47 g/mol. Its IUPAC name is 3-bromo-N-(heptylcarbamothioyl)-4-(2-phenylethoxy)benzamide.

Molecular Properties

Compound Name3-bromo-N-(heptylcarbamothioyl)-4-(2-phenylethoxy)benzamide
PubChem CID17073002
Molecular FormulaC23H29BrN2O2S
Molecular Weight477.47 g/mol
Exact Mass476.11
IUPAC Name3-bromo-N-(heptylcarbamothioyl)-4-(2-phenylethoxy)benzamide
SMILESCCCCCCCNC(=S)NC(=O)c1ccc(OCCc2ccccc2)c(Br)c1
InChIInChI=1S/C23H29BrN2O2S/c1-2-3-4-5-9-15-25-23(29)26-22(27)19-12-13-21(20(24)17-19)28-16-14-18-10-7-6-8-11-18/h6-8,10-13,17H,2-5,9,14-16H2,1H3,(H2,25,26,27,29)
InChIKeyCETSUOLZONOSEH-UHFFFAOYSA-N
XLogP5.65
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.47
LogP ≤ 55.65
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-N-[6-[[3-bromo-4-(2-phenylethoxy)benzoyl]amino]hexyl]-4-(2-phenylethoxy)benzamide
CID 17073272
3-bromo-N-[(3-hexoxyphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17094955
3-bromo-N-(2-hydroxypropylcarbamothioyl)-4-(2-phenylethoxy)benzamide
CID 17161987
3-bromo-N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17202797
3-bromo-4-hexoxy-N-(methylcarbamothioyl)benzamide
CID 4959869
propyl 4-[[3-bromo-4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzoate
CID 17072971
3-bromo-4-(2-phenylethoxy)-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide
CID 43911281
3-bromo-N-[(3,4-dimethoxyphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 54781616
3-bromo-4-hexoxy-N-(1-phenylethylcarbamothioyl)benzamide
CID 4959757
3-bromo-N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-4-hexoxybenzamide
CID 4959870
3-bromo-N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17073139
3-bromo-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17229967

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(heptylcarbamothioyl)-4-(2-phenylethoxy)benzamide?
The IUPAC name of 3-bromo-N-(heptylcarbamothioyl)-4-(2-phenylethoxy)benzamide (CID 17073002) is 3-bromo-N-(heptylcarbamothioyl)-4-(2-phenylethoxy)benzamide.
What is the SMILES notation for 3-bromo-N-(heptylcarbamothioyl)-4-(2-phenylethoxy)benzamide?
The canonical SMILES for 3-bromo-N-(heptylcarbamothioyl)-4-(2-phenylethoxy)benzamide is CCCCCCCNC(=S)NC(=O)c1ccc(OCCc2ccccc2)c(Br)c1.
What is the InChIKey of 3-bromo-N-(heptylcarbamothioyl)-4-(2-phenylethoxy)benzamide?
The InChIKey is CETSUOLZONOSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN2O2S/c1-2-3-4-5-9-15-25-23(29)26-22(27)19-12-13-21(20(24)17-19)28-16-14-18-10-7-6-8-11-18/h6-8,10-13,17H,2-5,9,14-16H2,1H3,(H2,25,26,27,29).
What are the key properties of 3-bromo-N-(heptylcarbamothioyl)-4-(2-phenylethoxy)benzamide?
3-bromo-N-(heptylcarbamothioyl)-4-(2-phenylethoxy)benzamide has a molecular weight of 477.47 g/mol, XLogP of 5.65, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(heptylcarbamothioyl)-4-(2-phenylethoxy)benzamide is sourced from PubChem (CID 17073002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).