3-bromo-N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide

C26H26BrN3O3S — CID 17202797

IUPAC3-bromo-N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
SMILESCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(OCCc3ccccc3)c(Br)c2)cc1
InChIInChI=1S/C26H26BrN3O3S/c1-2-6-24(31)28-20-10-12-21(13-11-20)29-26(34)30-25(32)19-9-14-23(22(27)17-19)33-16-15-18-7-4-3-5-8-18/h3-5,7-14,17H,2,6,15-16H2,1H3,(H,28,31)(H2,29,30,32,34)
InChIKeyNCEXJEFYOHABNV-UHFFFAOYSA-N
MW540.48 g/mol
LogP5.94
Rot. Bonds9

About 3-bromo-N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide

3-bromo-N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide (PubChem CID 17202797) has the molecular formula C26H26BrN3O3S and a molecular weight of 540.48 g/mol. Its IUPAC name is 3-bromo-N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide.

Molecular Properties

Compound Name3-bromo-N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
PubChem CID17202797
Molecular FormulaC26H26BrN3O3S
Molecular Weight540.48 g/mol
Exact Mass539.09
IUPAC Name3-bromo-N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
SMILESCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(OCCc3ccccc3)c(Br)c2)cc1
InChIInChI=1S/C26H26BrN3O3S/c1-2-6-24(31)28-20-10-12-21(13-11-20)29-26(34)30-25(32)19-9-14-23(22(27)17-19)33-16-15-18-7-4-3-5-8-18/h3-5,7-14,17H,2,6,15-16H2,1H3,(H,28,31)(H2,29,30,32,34)
InChIKeyNCEXJEFYOHABNV-UHFFFAOYSA-N
XLogP5.94
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.48
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propyl 4-[[3-bromo-4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzoate
CID 17072971
3-bromo-N-[(3,4-dimethoxyphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 54781616
3-bromo-4-(2-phenylethoxy)-N-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17073123
3-bromo-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17229967
3-bromo-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-4-propoxybenzamide
CID 54781039
3-bromo-4-butoxy-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
CID 54780997
3-bromo-N-[(3-hexoxyphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17094955
3-bromo-4-(2-methoxyethoxy)-N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide
CID 17235893
3-bromo-4-(2-phenylethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17086254
3-bromo-N-(heptylcarbamothioyl)-4-(2-phenylethoxy)benzamide
CID 17073002
3-bromo-4-butoxy-N-[(4-butoxyphenyl)carbamothioyl]benzamide
CID 4956160
3-bromo-N-[(4-bromophenyl)carbamothioyl]-4-butoxybenzamide
CID 4955992

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide?
The IUPAC name of 3-bromo-N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide (CID 17202797) is 3-bromo-N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide.
What is the SMILES notation for 3-bromo-N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide?
The canonical SMILES for 3-bromo-N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide is CCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(OCCc3ccccc3)c(Br)c2)cc1.
What is the InChIKey of 3-bromo-N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide?
The InChIKey is NCEXJEFYOHABNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrN3O3S/c1-2-6-24(31)28-20-10-12-21(13-11-20)29-26(34)30-25(32)19-9-14-23(22(27)17-19)33-16-15-18-7-4-3-5-8-18/h3-5,7-14,17H,2,6,15-16H2,1H3,(H,28,31)(H2,29,30,32,34).
What are the key properties of 3-bromo-N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide?
3-bromo-N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide has a molecular weight of 540.48 g/mol, XLogP of 5.94, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide is sourced from PubChem (CID 17202797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).