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

C23H28BrN3O4S2 — CID 17051892

IUPAC5-bromo-N-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1
InChIInChI=1S/C23H28BrN3O4S2/c1-15(2)31-21-13-8-16(24)14-20(21)22(28)26-23(32)25-17-9-11-19(12-10-17)33(29,30)27-18-6-4-3-5-7-18/h8-15,18,27H,3-7H2,1-2H3,(H2,25,26,28,32)
InChIKeySRINDHWCJRPLOH-UHFFFAOYSA-N
MW554.53 g/mol
LogP4.97
Rot. Bonds7

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

5-bromo-N-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide (PubChem CID 17051892) has the molecular formula C23H28BrN3O4S2 and a molecular weight of 554.53 g/mol. Its IUPAC name is 5-bromo-N-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
PubChem CID17051892
Molecular FormulaC23H28BrN3O4S2
Molecular Weight554.53 g/mol
Exact Mass553.07
IUPAC Name5-bromo-N-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1
InChIInChI=1S/C23H28BrN3O4S2/c1-15(2)31-21-13-8-16(24)14-20(21)22(28)26-23(32)25-17-9-11-19(12-10-17)33(29,30)27-18-6-4-3-5-7-18/h8-15,18,27H,3-7H2,1-2H3,(H2,25,26,28,32)
InChIKeySRINDHWCJRPLOH-UHFFFAOYSA-N
XLogP4.97
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.53
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[[4-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 28587949
5-bromo-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17051992
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-5-bromo-2-propan-2-yloxybenzamide
CID 17051965
5-bromo-N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17052037
5-bromo-N-[4-(cyclohexylsulfamoyl)phenyl]-2-(2-methoxyethoxy)benzamide
CID 17357163
5-bromo-N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17051979
5-bromo-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17051998
N-[(4-acetylphenyl)carbamothioyl]-5-bromo-2-propan-2-yloxybenzamide
CID 17051911
N-[(4-anilinophenyl)carbamothioyl]-5-bromo-2-propan-2-yloxybenzamide
CID 17051915
5-bromo-N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-2-ethoxybenzamide
CID 17160368
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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide?
The IUPAC name of 5-bromo-N-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide (CID 17051892) is 5-bromo-N-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide.
What is the SMILES notation for 5-bromo-N-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide?
The canonical SMILES for 5-bromo-N-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide is CC(C)Oc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1.
What is the InChIKey of 5-bromo-N-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide?
The InChIKey is SRINDHWCJRPLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN3O4S2/c1-15(2)31-21-13-8-16(24)14-20(21)22(28)26-23(32)25-17-9-11-19(12-10-17)33(29,30)27-18-6-4-3-5-7-18/h8-15,18,27H,3-7H2,1-2H3,(H2,25,26,28,32).
What are the key properties of 5-bromo-N-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide?
5-bromo-N-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide has a molecular weight of 554.53 g/mol, XLogP of 4.97, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide is sourced from PubChem (CID 17051892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).