3-bromo-4-hexoxy-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide

C28H30BrN3O4S — CID 4959891

IUPAC3-bromo-4-hexoxy-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)NNC(=O)COc2ccccc2-c2ccccc2)cc1Br
InChIInChI=1S/C28H30BrN3O4S/c1-2-3-4-10-17-35-25-16-15-21(18-23(25)29)27(34)30-28(37)32-31-26(33)19-36-24-14-9-8-13-22(24)20-11-6-5-7-12-20/h5-9,11-16,18H,2-4,10,17,19H2,1H3,(H,31,33)(H2,30,32,34,37)
InChIKeySSZSPJPLTBQBHZ-UHFFFAOYSA-N
MW584.54 g/mol
LogP5.79
Rot. Bonds11

About 3-bromo-4-hexoxy-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide

3-bromo-4-hexoxy-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide (PubChem CID 4959891) has the molecular formula C28H30BrN3O4S and a molecular weight of 584.54 g/mol. Its IUPAC name is 3-bromo-4-hexoxy-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-hexoxy-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
PubChem CID4959891
Molecular FormulaC28H30BrN3O4S
Molecular Weight584.54 g/mol
Exact Mass583.11
IUPAC Name3-bromo-4-hexoxy-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)NNC(=O)COc2ccccc2-c2ccccc2)cc1Br
InChIInChI=1S/C28H30BrN3O4S/c1-2-3-4-10-17-35-25-16-15-21(18-23(25)29)27(34)30-28(37)32-31-26(33)19-36-24-14-9-8-13-22(24)20-11-6-5-7-12-20/h5-9,11-16,18H,2-4,10,17,19H2,1H3,(H,31,33)(H2,30,32,34,37)
InChIKeySSZSPJPLTBQBHZ-UHFFFAOYSA-N
XLogP5.79
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.54
LogP ≤ 55.79
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'}

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Related Compounds

3-bromo-N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-4-hexoxybenzamide
CID 4959893
3-bromo-N'-[2-(2-phenylphenoxy)acetyl]-4-propoxybenzohydrazide
CID 17342831
2-pentoxy-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4947291
3-bromo-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]-4-propoxybenzamide
CID 17343172
N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]octanamide
CID 4959020
3-bromo-N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-propoxybenzamide
CID 17343152
3-bromo-4-hexoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide
CID 4959904
3-bromo-N-[(hexanoylamino)carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17357122
3-bromo-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-4-hexoxybenzamide
CID 4959970
3-bromo-4-hexoxy-N-(methylcarbamothioyl)benzamide
CID 4959869
3-bromo-N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17073180
3-bromo-N-[(cyclohexanecarbonylamino)carbamothioyl]-4-hexoxybenzamide
CID 4959943

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-hexoxy-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-hexoxy-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide (CID 4959891) is 3-bromo-4-hexoxy-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-hexoxy-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-hexoxy-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide is CCCCCCOc1ccc(C(=O)NC(=S)NNC(=O)COc2ccccc2-c2ccccc2)cc1Br.
What is the InChIKey of 3-bromo-4-hexoxy-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide?
The InChIKey is SSZSPJPLTBQBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrN3O4S/c1-2-3-4-10-17-35-25-16-15-21(18-23(25)29)27(34)30-28(37)32-31-26(33)19-36-24-14-9-8-13-22(24)20-11-6-5-7-12-20/h5-9,11-16,18H,2-4,10,17,19H2,1H3,(H,31,33)(H2,30,32,34,37).
What are the key properties of 3-bromo-4-hexoxy-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide?
3-bromo-4-hexoxy-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide has a molecular weight of 584.54 g/mol, XLogP of 5.79, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-hexoxy-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide is sourced from PubChem (CID 4959891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).