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

C25H30BrN3O3S — CID 17350455

IUPAC5-bromo-2-butoxy-N-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioyl]benzamide
SMILESCCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccccc1C(=O)NC1CCCCC1
InChIInChI=1S/C25H30BrN3O3S/c1-2-3-15-32-22-14-13-17(26)16-20(22)24(31)29-25(33)28-21-12-8-7-11-19(21)23(30)27-18-9-5-4-6-10-18/h7-8,11-14,16,18H,2-6,9-10,15H2,1H3,(H,27,30)(H2,28,29,31,33)
InChIKeyYHFMNYCKEXZCGP-UHFFFAOYSA-N
MW532.50 g/mol
LogP5.82
Rot. Bonds8

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

5-bromo-2-butoxy-N-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioyl]benzamide (PubChem CID 17350455) has the molecular formula C25H30BrN3O3S and a molecular weight of 532.50 g/mol. Its IUPAC name is 5-bromo-2-butoxy-N-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-butoxy-N-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioyl]benzamide
PubChem CID17350455
Molecular FormulaC25H30BrN3O3S
Molecular Weight532.50 g/mol
Exact Mass531.12
IUPAC Name5-bromo-2-butoxy-N-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioyl]benzamide
SMILESCCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccccc1C(=O)NC1CCCCC1
InChIInChI=1S/C25H30BrN3O3S/c1-2-3-15-32-22-14-13-17(26)16-20(22)24(31)29-25(33)28-21-12-8-7-11-19(21)23(30)27-18-9-5-4-6-10-18/h7-8,11-14,16,18H,2-6,9-10,15H2,1H3,(H,27,30)(H2,28,29,31,33)
InChIKeyYHFMNYCKEXZCGP-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-N-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-2-propoxybenzamide
CID 17352057
5-bromo-2-butoxy-N-[2-(cyclohexylcarbamoyl)phenyl]benzamide
CID 17350012
5-bromo-2-butoxy-N-[[2-(propylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17350516
5-bromo-2-butoxy-N-[(2-carbamoylphenyl)carbamothioyl]benzamide
CID 17350375
N-cyclohexyl-2-[(2-propoxybenzoyl)carbamothioylamino]benzamide
CID 4948735
5-bromo-2-butoxy-N-[[3-(cyclohexylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17170763
5-bromo-2-butoxy-N-[[2-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17350493
5-bromo-N-(cyclohexylcarbamothioyl)-2-(2-methoxyethoxy)benzamide
CID 17357536
5-bromo-N-[[2-(tert-butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 17343731
5-bromo-N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357629
N-cyclohexyl-2-[(4-hexoxybenzoyl)carbamothioylamino]benzamide
CID 4934066
5-bromo-2-butoxy-N-(phenylcarbamothioyl)benzamide
CID 17350353

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-butoxy-N-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-butoxy-N-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioyl]benzamide (CID 17350455) is 5-bromo-2-butoxy-N-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-butoxy-N-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-butoxy-N-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioyl]benzamide is CCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccccc1C(=O)NC1CCCCC1.
What is the InChIKey of 5-bromo-2-butoxy-N-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioyl]benzamide?
The InChIKey is YHFMNYCKEXZCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrN3O3S/c1-2-3-15-32-22-14-13-17(26)16-20(22)24(31)29-25(33)28-21-12-8-7-11-19(21)23(30)27-18-9-5-4-6-10-18/h7-8,11-14,16,18H,2-6,9-10,15H2,1H3,(H,27,30)(H2,28,29,31,33).
What are the key properties of 5-bromo-2-butoxy-N-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioyl]benzamide?
5-bromo-2-butoxy-N-[[2-(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-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17350455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).