3-bromo-4-tert-butyl-N-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]benzamide

C24H30BrN3O3S2 — CID 3319979

IUPAC3-bromo-4-tert-butyl-N-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc1Br
InChIInChI=1S/C24H30BrN3O3S2/c1-24(2,3)20-14-9-16(15-21(20)25)22(29)27-23(32)26-17-10-12-19(13-11-17)33(30,31)28-18-7-5-4-6-8-18/h9-15,18,28H,4-8H2,1-3H3,(H2,26,27,29,32)
InChIKeyGTHLZJZIEDKSEO-UHFFFAOYSA-N
MW552.56 g/mol
LogP5.48
Rot. Bonds5

About 3-bromo-4-tert-butyl-N-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]benzamide

3-bromo-4-tert-butyl-N-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]benzamide (PubChem CID 3319979) has the molecular formula C24H30BrN3O3S2 and a molecular weight of 552.56 g/mol. Its IUPAC name is 3-bromo-4-tert-butyl-N-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-tert-butyl-N-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]benzamide
PubChem CID3319979
Molecular FormulaC24H30BrN3O3S2
Molecular Weight552.56 g/mol
Exact Mass551.09
IUPAC Name3-bromo-4-tert-butyl-N-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc1Br
InChIInChI=1S/C24H30BrN3O3S2/c1-24(2,3)20-14-9-16(15-21(20)25)22(29)27-23(32)26-17-10-12-19(13-11-17)33(30,31)28-18-7-5-4-6-8-18/h9-15,18,28H,4-8H2,1-3H3,(H2,26,27,29,32)
InChIKeyGTHLZJZIEDKSEO-UHFFFAOYSA-N
XLogP5.48
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.56
LogP ≤ 55.48
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

3-bromo-4-tert-butyl-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 5120786
N-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]-4-fluorobenzamide
CID 1015213
3-bromo-N-[4-(cyclohexylsulfamoyl)phenyl]-4-methylbenzamide
CID 4627509
5-bromo-N-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17051892
N-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 4948886
3-bromo-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-methylbenzamide
CID 3376202
3-bromo-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-4-ethoxybenzamide
CID 17074018
3-bromo-N-[4-[(3-bromo-4-tert-butylbenzoyl)amino]phenyl]-4-tert-butylbenzamide
CID 3950836
methyl N-[4-(cyclohexylsulfamoyl)phenyl]carbamate
CID 6465161
3-bromo-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-methylbenzamide
CID 3374660
3-bromo-4-(2-methoxyethoxy)-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17356946
4-(cycloheptylsulfamoyl)-N-(4-fluorophenyl)benzamide
CID 109061223

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-tert-butyl-N-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-tert-butyl-N-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]benzamide (CID 3319979) is 3-bromo-4-tert-butyl-N-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-tert-butyl-N-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-tert-butyl-N-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]benzamide is CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc1Br.
What is the InChIKey of 3-bromo-4-tert-butyl-N-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]benzamide?
The InChIKey is GTHLZJZIEDKSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrN3O3S2/c1-24(2,3)20-14-9-16(15-21(20)25)22(29)27-23(32)26-17-10-12-19(13-11-17)33(30,31)28-18-7-5-4-6-8-18/h9-15,18,28H,4-8H2,1-3H3,(H2,26,27,29,32).
What are the key properties of 3-bromo-4-tert-butyl-N-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]benzamide?
3-bromo-4-tert-butyl-N-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]benzamide has a molecular weight of 552.56 g/mol, XLogP of 5.48, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-tert-butyl-N-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 3319979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).