3-bromo-N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-4-hexoxybenzamide

C26H34BrN3O4S — CID 4959893

IUPAC3-bromo-N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-4-hexoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)NNC(=O)COc2ccccc2C(C)CC)cc1Br
InChIInChI=1S/C26H34BrN3O4S/c1-4-6-7-10-15-33-23-14-13-19(16-21(23)27)25(32)28-26(35)30-29-24(31)17-34-22-12-9-8-11-20(22)18(3)5-2/h8-9,11-14,16,18H,4-7,10,15,17H2,1-3H3,(H,29,31)(H2,28,30,32,35)
InChIKeyGABQCFLYDVLHHS-UHFFFAOYSA-N
MW564.55 g/mol
LogP5.64
Rot. Bonds12

About 3-bromo-N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-4-hexoxybenzamide

3-bromo-N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-4-hexoxybenzamide (PubChem CID 4959893) has the molecular formula C26H34BrN3O4S and a molecular weight of 564.55 g/mol. Its IUPAC name is 3-bromo-N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-4-hexoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-4-hexoxybenzamide
PubChem CID4959893
Molecular FormulaC26H34BrN3O4S
Molecular Weight564.55 g/mol
Exact Mass563.15
IUPAC Name3-bromo-N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-4-hexoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)NNC(=O)COc2ccccc2C(C)CC)cc1Br
InChIInChI=1S/C26H34BrN3O4S/c1-4-6-7-10-15-33-23-14-13-19(16-21(23)27)25(32)28-26(35)30-29-24(31)17-34-22-12-9-8-11-20(22)18(3)5-2/h8-9,11-14,16,18H,4-7,10,15,17H2,1-3H3,(H,29,31)(H2,28,30,32,35)
InChIKeyGABQCFLYDVLHHS-UHFFFAOYSA-N
XLogP5.64
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.55
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-bromo-N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-4-hexoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-4-hexoxy-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4959891
3-bromo-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]-4-propoxybenzamide
CID 17343172
N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]hexanamide
CID 4954149
N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]pentanamide
CID 4925750
3-bromo-4-methyl-N-[[[2-(2-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3528224
3-bromo-N-[(hexanoylamino)carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17357122
3-bromo-4-hexoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide
CID 4959904
3-bromo-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-4-hexoxybenzamide
CID 4959970
3-bromo-4-hexoxy-N-(1-phenylethylcarbamothioyl)benzamide
CID 4959757
3-bromo-4-hexoxy-N-(methylcarbamothioyl)benzamide
CID 4959869
N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4957160
3-bromo-4-hexoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
CID 4959974

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-4-hexoxybenzamide?
The IUPAC name of 3-bromo-N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-4-hexoxybenzamide (CID 4959893) is 3-bromo-N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-4-hexoxybenzamide.
What is the SMILES notation for 3-bromo-N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-4-hexoxybenzamide?
The canonical SMILES for 3-bromo-N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-4-hexoxybenzamide is CCCCCCOc1ccc(C(=O)NC(=S)NNC(=O)COc2ccccc2C(C)CC)cc1Br.
What is the InChIKey of 3-bromo-N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-4-hexoxybenzamide?
The InChIKey is GABQCFLYDVLHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34BrN3O4S/c1-4-6-7-10-15-33-23-14-13-19(16-21(23)27)25(32)28-26(35)30-29-24(31)17-34-22-12-9-8-11-20(22)18(3)5-2/h8-9,11-14,16,18H,4-7,10,15,17H2,1-3H3,(H,29,31)(H2,28,30,32,35).
What are the key properties of 3-bromo-N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-4-hexoxybenzamide?
3-bromo-N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-4-hexoxybenzamide has a molecular weight of 564.55 g/mol, XLogP of 5.64, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-4-hexoxybenzamide is sourced from PubChem (CID 4959893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).