5-bromo-2-ethoxy-N-[(4-hexoxyphenyl)carbamothioyl]benzamide

C22H27BrN2O3S — CID 17353312

IUPAC5-bromo-2-ethoxy-N-[(4-hexoxyphenyl)carbamothioyl]benzamide
SMILESCCCCCCOc1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OCC)cc1
InChIInChI=1S/C22H27BrN2O3S/c1-3-5-6-7-14-28-18-11-9-17(10-12-18)24-22(29)25-21(26)19-15-16(23)8-13-20(19)27-4-2/h8-13,15H,3-7,14H2,1-2H3,(H2,24,25,26,29)
InChIKeyPJDRFVLDXXZZRC-UHFFFAOYSA-N
MW479.44 g/mol
LogP5.93
Rot. Bonds10

About 5-bromo-2-ethoxy-N-[(4-hexoxyphenyl)carbamothioyl]benzamide

5-bromo-2-ethoxy-N-[(4-hexoxyphenyl)carbamothioyl]benzamide (PubChem CID 17353312) has the molecular formula C22H27BrN2O3S and a molecular weight of 479.44 g/mol. Its IUPAC name is 5-bromo-2-ethoxy-N-[(4-hexoxyphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-ethoxy-N-[(4-hexoxyphenyl)carbamothioyl]benzamide
PubChem CID17353312
Molecular FormulaC22H27BrN2O3S
Molecular Weight479.44 g/mol
Exact Mass478.09
IUPAC Name5-bromo-2-ethoxy-N-[(4-hexoxyphenyl)carbamothioyl]benzamide
SMILESCCCCCCOc1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OCC)cc1
InChIInChI=1S/C22H27BrN2O3S/c1-3-5-6-7-14-28-18-11-9-17(10-12-18)24-22(29)25-21(26)19-15-16(23)8-13-20(19)27-4-2/h8-13,15H,3-7,14H2,1-2H3,(H2,24,25,26,29)
InChIKeyPJDRFVLDXXZZRC-UHFFFAOYSA-N
XLogP5.93
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.44
LogP ≤ 55.93
H-Bond Donors ≤ 52
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

5-bromo-N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 17130781
5-bromo-2-hexoxy-N-[(4-methoxyphenyl)carbamothioyl]benzamide
CID 17343609
5-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351139
5-bromo-N-[(4-hexoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351133
5-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17052081
5-bromo-2-propoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide
CID 17352134
5-bromo-N-[(4-cyanophenyl)carbamothioyl]-2-hexoxybenzamide
CID 17343605
5-bromo-2-butoxy-N-(4-hexoxyphenyl)benzamide
CID 17350069
5-bromo-2-butoxy-N-(phenylcarbamothioyl)benzamide
CID 17350353
5-bromo-2-butoxy-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 17350442
5-bromo-2-ethoxy-N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide
CID 17097836
5-bromo-2-ethoxy-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17353316

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-ethoxy-N-[(4-hexoxyphenyl)carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-ethoxy-N-[(4-hexoxyphenyl)carbamothioyl]benzamide (CID 17353312) is 5-bromo-2-ethoxy-N-[(4-hexoxyphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-ethoxy-N-[(4-hexoxyphenyl)carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-ethoxy-N-[(4-hexoxyphenyl)carbamothioyl]benzamide is CCCCCCOc1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OCC)cc1.
What is the InChIKey of 5-bromo-2-ethoxy-N-[(4-hexoxyphenyl)carbamothioyl]benzamide?
The InChIKey is PJDRFVLDXXZZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O3S/c1-3-5-6-7-14-28-18-11-9-17(10-12-18)24-22(29)25-21(26)19-15-16(23)8-13-20(19)27-4-2/h8-13,15H,3-7,14H2,1-2H3,(H2,24,25,26,29).
What are the key properties of 5-bromo-2-ethoxy-N-[(4-hexoxyphenyl)carbamothioyl]benzamide?
5-bromo-2-ethoxy-N-[(4-hexoxyphenyl)carbamothioyl]benzamide has a molecular weight of 479.44 g/mol, XLogP of 5.93, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-ethoxy-N-[(4-hexoxyphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 17353312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).