5-bromo-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide

C26H26BrN3O3S — CID 54780973

IUPAC5-bromo-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
SMILESCNC(=O)CCc1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OCCc2ccccc2)cc1
InChIInChI=1S/C26H26BrN3O3S/c1-28-24(31)14-9-19-7-11-21(12-8-19)29-26(34)30-25(32)22-17-20(27)10-13-23(22)33-16-15-18-5-3-2-4-6-18/h2-8,10-13,17H,9,14-16H2,1H3,(H,28,31)(H2,29,30,32,34)
InChIKeyNEYUEBSQOUAESC-UHFFFAOYSA-N
MW540.48 g/mol
LogP4.88
Rot. Bonds9

About 5-bromo-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide

5-bromo-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide (PubChem CID 54780973) has the molecular formula C26H26BrN3O3S and a molecular weight of 540.48 g/mol. Its IUPAC name is 5-bromo-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide.

Molecular Properties

Compound Name5-bromo-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
PubChem CID54780973
Molecular FormulaC26H26BrN3O3S
Molecular Weight540.48 g/mol
Exact Mass539.09
IUPAC Name5-bromo-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
SMILESCNC(=O)CCc1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OCCc2ccccc2)cc1
InChIInChI=1S/C26H26BrN3O3S/c1-28-24(31)14-9-19-7-11-21(12-8-19)29-26(34)30-25(32)22-17-20(27)10-13-23(22)33-16-15-18-5-3-2-4-6-18/h2-8,10-13,17H,9,14-16H2,1H3,(H,28,31)(H2,29,30,32,34)
InChIKeyNEYUEBSQOUAESC-UHFFFAOYSA-N
XLogP4.88
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.48
LogP ≤ 54.88
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

5-bromo-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 28642968
5-bromo-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17046767
5-bromo-N-[[4-[(2-methylbenzoyl)amino]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17251817
N-[(3-acetamidophenyl)carbamothioyl]-5-bromo-2-(2-phenylethoxy)benzamide
CID 17190001
5-bromo-2-(2-phenylethoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 17046599
5-bromo-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17046578
5-bromo-2-butoxy-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17142365
5-bromo-2-butoxy-N-(phenylcarbamothioyl)benzamide
CID 17350353
5-bromo-2-(2-phenylethoxy)-N-[[2-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17131629
5-bromo-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17179867
N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-(2-phenylethoxy)benzamide
CID 17046688
5-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17046665

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide?
The IUPAC name of 5-bromo-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide (CID 54780973) is 5-bromo-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide.
What is the SMILES notation for 5-bromo-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide?
The canonical SMILES for 5-bromo-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide is CNC(=O)CCc1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OCCc2ccccc2)cc1.
What is the InChIKey of 5-bromo-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide?
The InChIKey is NEYUEBSQOUAESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrN3O3S/c1-28-24(31)14-9-19-7-11-21(12-8-19)29-26(34)30-25(32)22-17-20(27)10-13-23(22)33-16-15-18-5-3-2-4-6-18/h2-8,10-13,17H,9,14-16H2,1H3,(H,28,31)(H2,29,30,32,34).
What are the key properties of 5-bromo-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide?
5-bromo-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide has a molecular weight of 540.48 g/mol, XLogP of 4.88, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide is sourced from PubChem (CID 54780973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).