3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-hexoxybenzamide

C25H32BrN3O3S — CID 17197152

IUPAC3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-hexoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)N(CC)CC)cc2)cc1Br
InChIInChI=1S/C25H32BrN3O3S/c1-4-7-8-9-16-32-22-15-12-19(17-21(22)26)23(30)28-25(33)27-20-13-10-18(11-14-20)24(31)29(5-2)6-3/h10-15,17H,4-9,16H2,1-3H3,(H2,27,28,30,33)
InChIKeyNJEYDVMDWUESKZ-UHFFFAOYSA-N
MW534.52 g/mol
LogP6.02
Rot. Bonds11

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

3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-hexoxybenzamide (PubChem CID 17197152) has the molecular formula C25H32BrN3O3S and a molecular weight of 534.52 g/mol. Its IUPAC name is 3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-hexoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-hexoxybenzamide
PubChem CID17197152
Molecular FormulaC25H32BrN3O3S
Molecular Weight534.52 g/mol
Exact Mass533.13
IUPAC Name3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-hexoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)N(CC)CC)cc2)cc1Br
InChIInChI=1S/C25H32BrN3O3S/c1-4-7-8-9-16-32-22-15-12-19(17-21(22)26)23(30)28-25(33)27-20-13-10-18(11-14-20)24(31)29(5-2)6-3/h10-15,17H,4-9,16H2,1-3H3,(H2,27,28,30,33)
InChIKeyNJEYDVMDWUESKZ-UHFFFAOYSA-N
XLogP6.02
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.52
LogP ≤ 56.02
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
5-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 17197158
3-bromo-N-[(4-ethoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959706
3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17197162
3-bromo-N-[(4-bromophenyl)carbamothioyl]-4-butoxybenzamide
CID 4955992
3-bromo-4-butoxy-N-[(4-butoxyphenyl)carbamothioyl]benzamide
CID 4956160
3-bromo-4-hexoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide
CID 17252572
3-bromo-4-hexoxy-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 43878252
3-bromo-4-hexoxy-N-(methylcarbamothioyl)benzamide
CID 4959869
3-bromo-4-butoxy-N-[(4-cyanophenyl)carbamothioyl]benzamide
CID 4955998
3-bromo-N-[(4-hexoxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17352339

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-hexoxybenzamide?
The IUPAC name of 3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-hexoxybenzamide (CID 17197152) is 3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-hexoxybenzamide.
What is the SMILES notation for 3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-hexoxybenzamide?
The canonical SMILES for 3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-hexoxybenzamide is CCCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)N(CC)CC)cc2)cc1Br.
What is the InChIKey of 3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-hexoxybenzamide?
The InChIKey is NJEYDVMDWUESKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32BrN3O3S/c1-4-7-8-9-16-32-22-15-12-19(17-21(22)26)23(30)28-25(33)27-20-13-10-18(11-14-20)24(31)29(5-2)6-3/h10-15,17H,4-9,16H2,1-3H3,(H2,27,28,30,33).
What are the key properties of 3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-hexoxybenzamide?
3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-hexoxybenzamide has a molecular weight of 534.52 g/mol, XLogP of 6.02, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-hexoxybenzamide is sourced from PubChem (CID 17197152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).