3-bromo-4-hexoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide

C23H29BrN2O4S — CID 17170033

IUPAC3-bromo-4-hexoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)Nc2cccc(OCCOC)c2)cc1Br
InChIInChI=1S/C23H29BrN2O4S/c1-3-4-5-6-12-30-21-11-10-17(15-20(21)24)22(27)26-23(31)25-18-8-7-9-19(16-18)29-14-13-28-2/h7-11,15-16H,3-6,12-14H2,1-2H3,(H2,25,26,27,31)
InChIKeyBYFURQJYGXMFNN-UHFFFAOYSA-N
MW509.47 g/mol
LogP5.56
Rot. Bonds12

About 3-bromo-4-hexoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide

3-bromo-4-hexoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide (PubChem CID 17170033) has the molecular formula C23H29BrN2O4S and a molecular weight of 509.47 g/mol. Its IUPAC name is 3-bromo-4-hexoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-hexoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
PubChem CID17170033
Molecular FormulaC23H29BrN2O4S
Molecular Weight509.47 g/mol
Exact Mass508.10
IUPAC Name3-bromo-4-hexoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)Nc2cccc(OCCOC)c2)cc1Br
InChIInChI=1S/C23H29BrN2O4S/c1-3-4-5-6-12-30-21-11-10-17(15-20(21)24)22(27)26-23(31)25-18-8-7-9-19(16-18)29-14-13-28-2/h7-11,15-16H,3-6,12-14H2,1-2H3,(H2,25,26,27,31)
InChIKeyBYFURQJYGXMFNN-UHFFFAOYSA-N
XLogP5.56
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.47
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-hexoxyphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17094955
3-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959881
3-bromo-N-[(4-butoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959876
4-heptoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170023
3-bromo-4-hexoxy-N-[3-(2-phenoxyethoxy)phenyl]benzamide
CID 17123597
3-bromo-N-[(3-butoxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17095240
3-bromo-N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-4-hexoxybenzamide
CID 17204765
3-bromo-4-(2-methoxyethoxy)-N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 17079943
3-bromo-4-(2-methoxyethoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154927
3-bromo-4-methoxy-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17123662
3-bromo-N-[[3-(tert-butylcarbamoyl)phenyl]carbamothioyl]-4-hexoxybenzamide
CID 43887375
3-bromo-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17170046

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-hexoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-hexoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide (CID 17170033) is 3-bromo-4-hexoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-hexoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-hexoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide is CCCCCCOc1ccc(C(=O)NC(=S)Nc2cccc(OCCOC)c2)cc1Br.
What is the InChIKey of 3-bromo-4-hexoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide?
The InChIKey is BYFURQJYGXMFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN2O4S/c1-3-4-5-6-12-30-21-11-10-17(15-20(21)24)22(27)26-23(31)25-18-8-7-9-19(16-18)29-14-13-28-2/h7-11,15-16H,3-6,12-14H2,1-2H3,(H2,25,26,27,31).
What are the key properties of 3-bromo-4-hexoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide?
3-bromo-4-hexoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide has a molecular weight of 509.47 g/mol, XLogP of 5.56, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-hexoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17170033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).