3-bromo-N-[(4-ethoxyphenyl)carbamothioyl]-4-hexoxybenzamide

C22H27BrN2O3S — CID 4959706

IUPAC3-bromo-N-[(4-ethoxyphenyl)carbamothioyl]-4-hexoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(OCC)cc2)cc1Br
InChIInChI=1S/C22H27BrN2O3S/c1-3-5-6-7-14-28-20-13-8-16(15-19(20)23)21(26)25-22(29)24-17-9-11-18(12-10-17)27-4-2/h8-13,15H,3-7,14H2,1-2H3,(H2,24,25,26,29)
InChIKeyBIMDIFQVCYFLDV-UHFFFAOYSA-N
MW479.44 g/mol
LogP5.93
Rot. Bonds10

About 3-bromo-N-[(4-ethoxyphenyl)carbamothioyl]-4-hexoxybenzamide

3-bromo-N-[(4-ethoxyphenyl)carbamothioyl]-4-hexoxybenzamide (PubChem CID 4959706) has the molecular formula C22H27BrN2O3S and a molecular weight of 479.44 g/mol. Its IUPAC name is 3-bromo-N-[(4-ethoxyphenyl)carbamothioyl]-4-hexoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[(4-ethoxyphenyl)carbamothioyl]-4-hexoxybenzamide
PubChem CID4959706
Molecular FormulaC22H27BrN2O3S
Molecular Weight479.44 g/mol
Exact Mass478.09
IUPAC Name3-bromo-N-[(4-ethoxyphenyl)carbamothioyl]-4-hexoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(OCC)cc2)cc1Br
InChIInChI=1S/C22H27BrN2O3S/c1-3-5-6-7-14-28-20-13-8-16(15-19(20)23)21(26)25-22(29)24-17-9-11-18(12-10-17)27-4-2/h8-13,15H,3-7,14H2,1-2H3,(H2,24,25,26,29)
InChIKeyBIMDIFQVCYFLDV-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

3-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959881
3-bromo-N-[(4-butoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959876
3-bromo-4-butoxy-N-[(4-butoxyphenyl)carbamothioyl]benzamide
CID 4956160
3-bromo-N-[(4-bromophenyl)carbamothioyl]-4-butoxybenzamide
CID 4955992
3-bromo-N-[(4-hexoxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17352339
3-bromo-4-butoxy-N-[(4-cyanophenyl)carbamothioyl]benzamide
CID 4955998
3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-hexoxybenzamide
CID 17197152
3-bromo-N-(4-heptoxyphenyl)-4-hexoxybenzamide
CID 4959571
3-bromo-4-hexoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide
CID 17252572
3-bromo-4-hexoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170033
3-bromo-4-hexoxy-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 43878252
3-bromo-4-hexoxy-N-(methylcarbamothioyl)benzamide
CID 4959869

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(4-ethoxyphenyl)carbamothioyl]-4-hexoxybenzamide?
The IUPAC name of 3-bromo-N-[(4-ethoxyphenyl)carbamothioyl]-4-hexoxybenzamide (CID 4959706) is 3-bromo-N-[(4-ethoxyphenyl)carbamothioyl]-4-hexoxybenzamide.
What is the SMILES notation for 3-bromo-N-[(4-ethoxyphenyl)carbamothioyl]-4-hexoxybenzamide?
The canonical SMILES for 3-bromo-N-[(4-ethoxyphenyl)carbamothioyl]-4-hexoxybenzamide is CCCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(OCC)cc2)cc1Br.
What is the InChIKey of 3-bromo-N-[(4-ethoxyphenyl)carbamothioyl]-4-hexoxybenzamide?
The InChIKey is BIMDIFQVCYFLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O3S/c1-3-5-6-7-14-28-20-13-8-16(15-19(20)23)21(26)25-22(29)24-17-9-11-18(12-10-17)27-4-2/h8-13,15H,3-7,14H2,1-2H3,(H2,24,25,26,29).
What are the key properties of 3-bromo-N-[(4-ethoxyphenyl)carbamothioyl]-4-hexoxybenzamide?
3-bromo-N-[(4-ethoxyphenyl)carbamothioyl]-4-hexoxybenzamide 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 3-bromo-N-[(4-ethoxyphenyl)carbamothioyl]-4-hexoxybenzamide is sourced from PubChem (CID 4959706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).