3-bromo-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-4-ethoxybenzamide

C20H24BrN3O4S2 — CID 17074018

IUPAC3-bromo-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1Br
InChIInChI=1S/C20H24BrN3O4S2/c1-5-28-17-11-6-13(12-16(17)21)18(25)23-19(29)22-14-7-9-15(10-8-14)30(26,27)24-20(2,3)4/h6-12,24H,5H2,1-4H3,(H2,22,23,25,29)
InChIKeyRSFZBGHTQTXUCY-UHFFFAOYSA-N
MW514.47 g/mol
LogP4.05
Rot. Bonds6

About 3-bromo-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-4-ethoxybenzamide

3-bromo-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-4-ethoxybenzamide (PubChem CID 17074018) has the molecular formula C20H24BrN3O4S2 and a molecular weight of 514.47 g/mol. Its IUPAC name is 3-bromo-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-4-ethoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-4-ethoxybenzamide
PubChem CID17074018
Molecular FormulaC20H24BrN3O4S2
Molecular Weight514.47 g/mol
Exact Mass513.04
IUPAC Name3-bromo-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1Br
InChIInChI=1S/C20H24BrN3O4S2/c1-5-28-17-11-6-13(12-16(17)21)18(25)23-19(29)22-14-7-9-15(10-8-14)30(26,27)24-20(2,3)4/h6-12,24H,5H2,1-4H3,(H2,22,23,25,29)
InChIKeyRSFZBGHTQTXUCY-UHFFFAOYSA-N
XLogP4.05
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.47
LogP ≤ 54.05
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

N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-3-bromo-4-ethoxybenzamide
CID 17074012
N-[(4-acetylphenyl)carbamothioyl]-3-bromo-4-ethoxybenzamide
CID 1336982
ethyl 4-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]benzoate
CID 1339345
3-bromo-4-(2-methoxyethoxy)-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17356946
3-bromo-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17342947
4-butoxy-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4936615
3-bromo-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17343076
3-bromo-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-4-ethoxybenzamide
CID 1338797
3-bromo-N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-propoxybenzamide
CID 17343087
3-bromo-4-methoxy-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide
CID 89089795
N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-3-propoxybenzamide
CID 4960309
3-bromo-N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17356927

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-4-ethoxybenzamide?
The IUPAC name of 3-bromo-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-4-ethoxybenzamide (CID 17074018) is 3-bromo-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-4-ethoxybenzamide.
What is the SMILES notation for 3-bromo-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-4-ethoxybenzamide?
The canonical SMILES for 3-bromo-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-4-ethoxybenzamide is CCOc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1Br.
What is the InChIKey of 3-bromo-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-4-ethoxybenzamide?
The InChIKey is RSFZBGHTQTXUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN3O4S2/c1-5-28-17-11-6-13(12-16(17)21)18(25)23-19(29)22-14-7-9-15(10-8-14)30(26,27)24-20(2,3)4/h6-12,24H,5H2,1-4H3,(H2,22,23,25,29).
What are the key properties of 3-bromo-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-4-ethoxybenzamide?
3-bromo-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-4-ethoxybenzamide has a molecular weight of 514.47 g/mol, XLogP of 4.05, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-4-ethoxybenzamide is sourced from PubChem (CID 17074018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).