3-bromo-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide

C21H24BrN3O3S — CID 46760893

IUPAC3-bromo-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
SMILESCCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(OC(C)C)c(Br)c2)c1C
InChIInChI=1S/C21H24BrN3O3S/c1-5-19(26)23-16-7-6-8-17(13(16)4)24-21(29)25-20(27)14-9-10-18(15(22)11-14)28-12(2)3/h6-12H,5H2,1-4H3,(H,23,26)(H2,24,25,27,29)
InChIKeyZJLARPMUCKKTSX-UHFFFAOYSA-N
MW478.41 g/mol
LogP5.02
Rot. Bonds6

About 3-bromo-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide

3-bromo-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide (PubChem CID 46760893) has the molecular formula C21H24BrN3O3S and a molecular weight of 478.41 g/mol. Its IUPAC name is 3-bromo-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
PubChem CID46760893
Molecular FormulaC21H24BrN3O3S
Molecular Weight478.41 g/mol
Exact Mass477.07
IUPAC Name3-bromo-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
SMILESCCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(OC(C)C)c(Br)c2)c1C
InChIInChI=1S/C21H24BrN3O3S/c1-5-19(26)23-16-7-6-8-17(13(16)4)24-21(29)25-20(27)14-9-10-18(15(22)11-14)28-12(2)3/h6-12H,5H2,1-4H3,(H,23,26)(H2,24,25,27,29)
InChIKeyZJLARPMUCKKTSX-UHFFFAOYSA-N
XLogP5.02
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.41
LogP ≤ 55.02
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

3-bromo-N-[(2-bromophenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17355765
N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 46760897
3-bromo-N-[[4-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17201480
3-bromo-N-[(3-chlorophenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17355660
4-chloro-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 46760801
4-tert-butyl-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 46760825
3-bromo-N-[2-methyl-3-(propanoylamino)phenyl]-4-propoxybenzamide
CID 46760614
5-bromo-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 46760899
3-bromo-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 28642963
4-ethoxy-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 46760852
3-bromo-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17170046
3-bromo-N-[(3-butoxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17095240

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
The IUPAC name of 3-bromo-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide (CID 46760893) is 3-bromo-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide.
What is the SMILES notation for 3-bromo-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
The canonical SMILES for 3-bromo-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide is CCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(OC(C)C)c(Br)c2)c1C.
What is the InChIKey of 3-bromo-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
The InChIKey is ZJLARPMUCKKTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O3S/c1-5-19(26)23-16-7-6-8-17(13(16)4)24-21(29)25-20(27)14-9-10-18(15(22)11-14)28-12(2)3/h6-12H,5H2,1-4H3,(H,23,26)(H2,24,25,27,29).
What are the key properties of 3-bromo-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
3-bromo-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide has a molecular weight of 478.41 g/mol, XLogP of 5.02, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 46760893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).