5-bromo-2-butoxy-N-[[3-(cyclohexylcarbamoyl)phenyl]carbamothioyl]benzamide

C25H30BrN3O3S — CID 17170763

IUPAC5-bromo-2-butoxy-N-[[3-(cyclohexylcarbamoyl)phenyl]carbamothioyl]benzamide
SMILESCCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1cccc(C(=O)NC2CCCCC2)c1
InChIInChI=1S/C25H30BrN3O3S/c1-2-3-14-32-22-13-12-18(26)16-21(22)24(31)29-25(33)28-20-11-7-8-17(15-20)23(30)27-19-9-5-4-6-10-19/h7-8,11-13,15-16,19H,2-6,9-10,14H2,1H3,(H,27,30)(H2,28,29,31,33)
InChIKeyZHFMZDCXWHDRPB-UHFFFAOYSA-N
MW532.50 g/mol
LogP5.82
Rot. Bonds8

About 5-bromo-2-butoxy-N-[[3-(cyclohexylcarbamoyl)phenyl]carbamothioyl]benzamide

5-bromo-2-butoxy-N-[[3-(cyclohexylcarbamoyl)phenyl]carbamothioyl]benzamide (PubChem CID 17170763) has the molecular formula C25H30BrN3O3S and a molecular weight of 532.50 g/mol. Its IUPAC name is 5-bromo-2-butoxy-N-[[3-(cyclohexylcarbamoyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-butoxy-N-[[3-(cyclohexylcarbamoyl)phenyl]carbamothioyl]benzamide
PubChem CID17170763
Molecular FormulaC25H30BrN3O3S
Molecular Weight532.50 g/mol
Exact Mass531.12
IUPAC Name5-bromo-2-butoxy-N-[[3-(cyclohexylcarbamoyl)phenyl]carbamothioyl]benzamide
SMILESCCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1cccc(C(=O)NC2CCCCC2)c1
InChIInChI=1S/C25H30BrN3O3S/c1-2-3-14-32-22-13-12-18(26)16-21(22)24(31)29-25(33)28-20-11-7-8-17(15-20)23(30)27-19-9-5-4-6-10-19/h7-8,11-13,15-16,19H,2-6,9-10,14H2,1H3,(H,27,30)(H2,28,29,31,33)
InChIKeyZHFMZDCXWHDRPB-UHFFFAOYSA-N
XLogP5.82
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.50
LogP ≤ 55.82
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-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17350455
5-bromo-N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17197294
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-(phenylcarbamothioyl)benzamide
CID 17350353
N-[(3-benzamidophenyl)carbamothioyl]-5-bromo-2-hexoxybenzamide
CID 17235186
5-bromo-N-[[3-(diethylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 17194930
5-bromo-N-[(3-carbamoylphenyl)carbamothioyl]-2-propoxybenzamide
CID 26161049
5-bromo-2-butoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 17350414
5-bromo-N-(cyclohexylcarbamothioyl)-2-(2-methoxyethoxy)benzamide
CID 17357536
5-bromo-N-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-2-propoxybenzamide
CID 17352057
5-bromo-N-[(3-chlorophenyl)carbamothioyl]-2-hexoxybenzamide
CID 17343576

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-butoxy-N-[[3-(cyclohexylcarbamoyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-butoxy-N-[[3-(cyclohexylcarbamoyl)phenyl]carbamothioyl]benzamide (CID 17170763) is 5-bromo-2-butoxy-N-[[3-(cyclohexylcarbamoyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-butoxy-N-[[3-(cyclohexylcarbamoyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-butoxy-N-[[3-(cyclohexylcarbamoyl)phenyl]carbamothioyl]benzamide is CCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1cccc(C(=O)NC2CCCCC2)c1.
What is the InChIKey of 5-bromo-2-butoxy-N-[[3-(cyclohexylcarbamoyl)phenyl]carbamothioyl]benzamide?
The InChIKey is ZHFMZDCXWHDRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrN3O3S/c1-2-3-14-32-22-13-12-18(26)16-21(22)24(31)29-25(33)28-20-11-7-8-17(15-20)23(30)27-19-9-5-4-6-10-19/h7-8,11-13,15-16,19H,2-6,9-10,14H2,1H3,(H,27,30)(H2,28,29,31,33).
What are the key properties of 5-bromo-2-butoxy-N-[[3-(cyclohexylcarbamoyl)phenyl]carbamothioyl]benzamide?
5-bromo-2-butoxy-N-[[3-(cyclohexylcarbamoyl)phenyl]carbamothioyl]benzamide has a molecular weight of 532.50 g/mol, XLogP of 5.82, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-butoxy-N-[[3-(cyclohexylcarbamoyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17170763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).