3-bromo-N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-4-hexoxybenzamide

C23H28BrN3O3S — CID 4959870

IUPAC3-bromo-N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-4-hexoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)NCC)cc1Br
InChIInChI=1S/C23H28BrN3O3S/c1-3-5-6-9-14-30-20-13-12-16(15-18(20)24)21(28)27-23(31)26-19-11-8-7-10-17(19)22(29)25-4-2/h7-8,10-13,15H,3-6,9,14H2,1-2H3,(H,25,29)(H2,26,27,28,31)
InChIKeyUKUGSUDXDJELPL-UHFFFAOYSA-N
MW506.47 g/mol
LogP5.28
Rot. Bonds10

About 3-bromo-N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-4-hexoxybenzamide

3-bromo-N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-4-hexoxybenzamide (PubChem CID 4959870) has the molecular formula C23H28BrN3O3S and a molecular weight of 506.47 g/mol. Its IUPAC name is 3-bromo-N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-4-hexoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-4-hexoxybenzamide
PubChem CID4959870
Molecular FormulaC23H28BrN3O3S
Molecular Weight506.47 g/mol
Exact Mass505.10
IUPAC Name3-bromo-N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-4-hexoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)NCC)cc1Br
InChIInChI=1S/C23H28BrN3O3S/c1-3-5-6-9-14-30-20-13-12-16(15-18(20)24)21(28)27-23(31)26-19-11-8-7-10-17(19)22(29)25-4-2/h7-8,10-13,15H,3-6,9,14H2,1-2H3,(H,25,29)(H2,26,27,28,31)
InChIKeyUKUGSUDXDJELPL-UHFFFAOYSA-N
XLogP5.28
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.47
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-bromo-N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-4-hexoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[(3-bromo-4-butoxybenzoyl)carbamothioylamino]benzoate
CID 4956083
3-bromo-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-4-hexoxybenzamide
CID 17186866
N-[[2-(benzylcarbamoyl)phenyl]carbamothioyl]-3-bromo-4-propoxybenzamide
CID 17343077
3-bromo-N-[2-(butylcarbamoyl)phenyl]-4-hexoxybenzamide
CID 17149395
3-bromo-N-[[2-(3-hydroxypropylcarbamoyl)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17086990
3-bromo-N-[2-(ethylcarbamoyl)phenyl]-4-propoxybenzamide
CID 17342812
3-bromo-N-[[2-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17343109
3-bromo-N-[(2-bromophenyl)carbamothioyl]-4-propoxybenzamide
CID 17343040
3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-hexoxybenzamide
CID 54784702
3-bromo-N-[[2-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17148476
3-bromo-4-hexoxy-N-(methylcarbamothioyl)benzamide
CID 4959869
3-bromo-N-[2-(dimethylcarbamoyl)phenyl]-4-hexoxybenzamide
CID 4959553

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-4-hexoxybenzamide?
The IUPAC name of 3-bromo-N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-4-hexoxybenzamide (CID 4959870) is 3-bromo-N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-4-hexoxybenzamide.
What is the SMILES notation for 3-bromo-N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-4-hexoxybenzamide?
The canonical SMILES for 3-bromo-N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-4-hexoxybenzamide is CCCCCCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)NCC)cc1Br.
What is the InChIKey of 3-bromo-N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-4-hexoxybenzamide?
The InChIKey is UKUGSUDXDJELPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN3O3S/c1-3-5-6-9-14-30-20-13-12-16(15-18(20)24)21(28)27-23(31)26-19-11-8-7-10-17(19)22(29)25-4-2/h7-8,10-13,15H,3-6,9,14H2,1-2H3,(H,25,29)(H2,26,27,28,31).
What are the key properties of 3-bromo-N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-4-hexoxybenzamide?
3-bromo-N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-4-hexoxybenzamide has a molecular weight of 506.47 g/mol, XLogP of 5.28, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-4-hexoxybenzamide is sourced from PubChem (CID 4959870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).