N-[(3-benzamidophenyl)carbamothioyl]-5-bromo-2-hexoxybenzamide

C27H28BrN3O3S — CID 17235186

IUPACN-[(3-benzamidophenyl)carbamothioyl]-5-bromo-2-hexoxybenzamide
SMILESCCCCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1cccc(NC(=O)c2ccccc2)c1
InChIInChI=1S/C27H28BrN3O3S/c1-2-3-4-8-16-34-24-15-14-20(28)17-23(24)26(33)31-27(35)30-22-13-9-12-21(18-22)29-25(32)19-10-6-5-7-11-19/h5-7,9-15,17-18H,2-4,8,16H2,1H3,(H,29,32)(H2,30,31,33,35)
InChIKeyZDMHWEUEBXKBKQ-UHFFFAOYSA-N
MW554.51 g/mol
LogP6.79
Rot. Bonds10

About N-[(3-benzamidophenyl)carbamothioyl]-5-bromo-2-hexoxybenzamide

N-[(3-benzamidophenyl)carbamothioyl]-5-bromo-2-hexoxybenzamide (PubChem CID 17235186) has the molecular formula C27H28BrN3O3S and a molecular weight of 554.51 g/mol. Its IUPAC name is N-[(3-benzamidophenyl)carbamothioyl]-5-bromo-2-hexoxybenzamide.

Molecular Properties

Compound NameN-[(3-benzamidophenyl)carbamothioyl]-5-bromo-2-hexoxybenzamide
PubChem CID17235186
Molecular FormulaC27H28BrN3O3S
Molecular Weight554.51 g/mol
Exact Mass553.10
IUPAC NameN-[(3-benzamidophenyl)carbamothioyl]-5-bromo-2-hexoxybenzamide
SMILESCCCCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1cccc(NC(=O)c2ccccc2)c1
InChIInChI=1S/C27H28BrN3O3S/c1-2-3-4-8-16-34-24-15-14-20(28)17-23(24)26(33)31-27(35)30-22-13-9-12-21(18-22)29-25(32)19-10-6-5-7-11-19/h5-7,9-15,17-18H,2-4,8,16H2,1H3,(H,29,32)(H2,30,31,33,35)
InChIKeyZDMHWEUEBXKBKQ-UHFFFAOYSA-N
XLogP6.79
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.51
LogP ≤ 56.79
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'}

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Related Compounds

5-bromo-2-butoxy-N-(phenylcarbamothioyl)benzamide
CID 17350353
5-bromo-N-[(3-chlorophenyl)carbamothioyl]-2-hexoxybenzamide
CID 17343576
5-bromo-N-[[3-(diethylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 17194930
5-bromo-N-[[3-(tert-butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 43887376
5-bromo-2-butoxy-N-[(3-methylphenyl)carbamothioyl]benzamide
CID 17350349
5-bromo-2-butoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 17350414
5-bromo-N-[(3-carbamoylphenyl)carbamothioyl]-2-propoxybenzamide
CID 26161049
5-bromo-N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17197294
5-bromo-2-butoxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154919
N-(3-acetamidophenyl)-5-bromo-2-hexoxybenzamide
CID 17189846
5-bromo-2-hexoxy-N-[(4-methoxyphenyl)carbamothioyl]benzamide
CID 17343609
5-bromo-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-hexoxybenzamide
CID 17229952

Frequently Asked Questions

What is the IUPAC name of N-[(3-benzamidophenyl)carbamothioyl]-5-bromo-2-hexoxybenzamide?
The IUPAC name of N-[(3-benzamidophenyl)carbamothioyl]-5-bromo-2-hexoxybenzamide (CID 17235186) is N-[(3-benzamidophenyl)carbamothioyl]-5-bromo-2-hexoxybenzamide.
What is the SMILES notation for N-[(3-benzamidophenyl)carbamothioyl]-5-bromo-2-hexoxybenzamide?
The canonical SMILES for N-[(3-benzamidophenyl)carbamothioyl]-5-bromo-2-hexoxybenzamide is CCCCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1cccc(NC(=O)c2ccccc2)c1.
What is the InChIKey of N-[(3-benzamidophenyl)carbamothioyl]-5-bromo-2-hexoxybenzamide?
The InChIKey is ZDMHWEUEBXKBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrN3O3S/c1-2-3-4-8-16-34-24-15-14-20(28)17-23(24)26(33)31-27(35)30-22-13-9-12-21(18-22)29-25(32)19-10-6-5-7-11-19/h5-7,9-15,17-18H,2-4,8,16H2,1H3,(H,29,32)(H2,30,31,33,35).
What are the key properties of N-[(3-benzamidophenyl)carbamothioyl]-5-bromo-2-hexoxybenzamide?
N-[(3-benzamidophenyl)carbamothioyl]-5-bromo-2-hexoxybenzamide has a molecular weight of 554.51 g/mol, XLogP of 6.79, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-benzamidophenyl)carbamothioyl]-5-bromo-2-hexoxybenzamide is sourced from PubChem (CID 17235186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).