5-bromo-N-[[4-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide

C24H28BrN3O3S — CID 28587949

IUPAC5-bromo-N-[[4-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C24H28BrN3O3S/c1-15(2)31-21-13-10-17(25)14-20(21)23(30)28-24(32)27-19-11-8-16(9-12-19)22(29)26-18-6-4-3-5-7-18/h8-15,18H,3-7H2,1-2H3,(H,26,29)(H2,27,28,30,32)
InChIKeyZQYQKSVTOZKFNG-UHFFFAOYSA-N
MW518.48 g/mol
LogP5.43
Rot. Bonds6

About 5-bromo-N-[[4-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide

5-bromo-N-[[4-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide (PubChem CID 28587949) has the molecular formula C24H28BrN3O3S and a molecular weight of 518.48 g/mol. Its IUPAC name is 5-bromo-N-[[4-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[[4-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
PubChem CID28587949
Molecular FormulaC24H28BrN3O3S
Molecular Weight518.48 g/mol
Exact Mass517.10
IUPAC Name5-bromo-N-[[4-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C24H28BrN3O3S/c1-15(2)31-21-13-10-17(25)14-20(21)23(30)28-24(32)27-19-11-8-16(9-12-19)22(29)26-18-6-4-3-5-7-18/h8-15,18H,3-7H2,1-2H3,(H,26,29)(H2,27,28,30,32)
InChIKeyZQYQKSVTOZKFNG-UHFFFAOYSA-N
XLogP5.43
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.48
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17051892
N-[(4-acetylphenyl)carbamothioyl]-5-bromo-2-propan-2-yloxybenzamide
CID 17051911
5-bromo-N-[4-(cyclohexylcarbamoyl)phenyl]-2-(2-methylpropoxy)benzamide
CID 28587804
5-[(5-bromo-2-propan-2-yloxybenzoyl)amino]-2-chloro-N-cyclohexylbenzamide
CID 17188557
N-[(4-anilinophenyl)carbamothioyl]-5-bromo-2-propan-2-yloxybenzamide
CID 17051915
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-5-bromo-2-propan-2-yloxybenzamide
CID 17051965
5-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17052081
5-bromo-N-[(4-phenoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17051916
5-bromo-N-[[4-[(2-methylbenzoyl)amino]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17251819
5-bromo-2-butoxy-N-[[3-(cyclohexylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17170763
5-bromo-N-[(3,5-dichlorophenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17051929
5-bromo-N-(cyclohexylcarbamothioyl)-2-(2-methoxyethoxy)benzamide
CID 17357536

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[4-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide?
The IUPAC name of 5-bromo-N-[[4-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide (CID 28587949) is 5-bromo-N-[[4-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide.
What is the SMILES notation for 5-bromo-N-[[4-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide?
The canonical SMILES for 5-bromo-N-[[4-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide is CC(C)Oc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(C(=O)NC2CCCCC2)cc1.
What is the InChIKey of 5-bromo-N-[[4-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide?
The InChIKey is ZQYQKSVTOZKFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrN3O3S/c1-15(2)31-21-13-10-17(25)14-20(21)23(30)28-24(32)27-19-11-8-16(9-12-19)22(29)26-18-6-4-3-5-7-18/h8-15,18H,3-7H2,1-2H3,(H,26,29)(H2,27,28,30,32).
What are the key properties of 5-bromo-N-[[4-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide?
5-bromo-N-[[4-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide has a molecular weight of 518.48 g/mol, XLogP of 5.43, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[4-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide is sourced from PubChem (CID 28587949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).