3-bromo-N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-4-hexoxybenzamide

C25H32BrN3O3S — CID 17204765

IUPAC3-bromo-N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-4-hexoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)C(C)(C)C)c2)cc1Br
InChIInChI=1S/C25H32BrN3O3S/c1-5-6-7-8-14-32-21-13-12-17(15-20(21)26)22(30)29-24(33)28-19-11-9-10-18(16-19)27-23(31)25(2,3)4/h9-13,15-16H,5-8,14H2,1-4H3,(H,27,31)(H2,28,29,30,33)
InChIKeyDARYMNZTYOGKFD-UHFFFAOYSA-N
MW534.52 g/mol
LogP6.52
Rot. Bonds9

About 3-bromo-N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-4-hexoxybenzamide

3-bromo-N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-4-hexoxybenzamide (PubChem CID 17204765) has the molecular formula C25H32BrN3O3S and a molecular weight of 534.52 g/mol. Its IUPAC name is 3-bromo-N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-4-hexoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-4-hexoxybenzamide
PubChem CID17204765
Molecular FormulaC25H32BrN3O3S
Molecular Weight534.52 g/mol
Exact Mass533.13
IUPAC Name3-bromo-N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-4-hexoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)C(C)(C)C)c2)cc1Br
InChIInChI=1S/C25H32BrN3O3S/c1-5-6-7-8-14-32-21-13-12-17(15-20(21)26)22(30)29-24(33)28-19-11-9-10-18(16-19)27-23(31)25(2,3)4/h9-13,15-16H,5-8,14H2,1-4H3,(H,27,31)(H2,28,29,30,33)
InChIKeyDARYMNZTYOGKFD-UHFFFAOYSA-N
XLogP6.52
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.52
LogP ≤ 56.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[3-(2,2-dimethylpropanoylamino)phenyl]-4-hexoxybenzamide
CID 17204617
3-bromo-N-[[3-(tert-butylcarbamoyl)phenyl]carbamothioyl]-4-hexoxybenzamide
CID 43887375
3-bromo-4-hexoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170033
3-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-hexoxybenzamide
CID 17199247
3-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959881
3-bromo-N-[(4-butoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959876
3-bromo-4-hexoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide
CID 17252572
3-bromo-N-[(3-hexoxyphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17094955
3-bromo-N-[(4-ethoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959706
3-bromo-4-butoxy-N-[(3-cyanophenyl)carbamothioyl]benzamide
CID 4956007
3-bromo-4-hexoxy-N-(methylcarbamothioyl)benzamide
CID 4959869
3-bromo-N-[(3-fluorophenyl)carbamothioyl]-4-propoxybenzamide
CID 54788674

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-4-hexoxybenzamide?
The IUPAC name of 3-bromo-N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-4-hexoxybenzamide (CID 17204765) is 3-bromo-N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-4-hexoxybenzamide.
What is the SMILES notation for 3-bromo-N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-4-hexoxybenzamide?
The canonical SMILES for 3-bromo-N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-4-hexoxybenzamide is CCCCCCOc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)C(C)(C)C)c2)cc1Br.
What is the InChIKey of 3-bromo-N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-4-hexoxybenzamide?
The InChIKey is DARYMNZTYOGKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32BrN3O3S/c1-5-6-7-8-14-32-21-13-12-17(15-20(21)26)22(30)29-24(33)28-19-11-9-10-18(16-19)27-23(31)25(2,3)4/h9-13,15-16H,5-8,14H2,1-4H3,(H,27,31)(H2,28,29,30,33).
What are the key properties of 3-bromo-N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-4-hexoxybenzamide?
3-bromo-N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-4-hexoxybenzamide has a molecular weight of 534.52 g/mol, XLogP of 6.52, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-4-hexoxybenzamide is sourced from PubChem (CID 17204765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).