5-bromo-N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-2-ethoxybenzamide

C20H24BrN3O4S2 — CID 17160368

IUPAC5-bromo-N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-2-ethoxybenzamide
SMILESCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)NC(C)CC)cc1
InChIInChI=1S/C20H24BrN3O4S2/c1-4-13(3)24-30(26,27)16-9-7-15(8-10-16)22-20(29)23-19(25)17-12-14(21)6-11-18(17)28-5-2/h6-13,24H,4-5H2,1-3H3,(H2,22,23,25,29)
InChIKeyBJSSJNOQXANIMR-UHFFFAOYSA-N
MW514.47 g/mol
LogP4.05
Rot. Bonds8

About 5-bromo-N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-2-ethoxybenzamide

5-bromo-N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-2-ethoxybenzamide (PubChem CID 17160368) has the molecular formula C20H24BrN3O4S2 and a molecular weight of 514.47 g/mol. Its IUPAC name is 5-bromo-N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-2-ethoxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-2-ethoxybenzamide
PubChem CID17160368
Molecular FormulaC20H24BrN3O4S2
Molecular Weight514.47 g/mol
Exact Mass513.04
IUPAC Name5-bromo-N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-2-ethoxybenzamide
SMILESCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)NC(C)CC)cc1
InChIInChI=1S/C20H24BrN3O4S2/c1-4-13(3)24-30(26,27)16-9-7-15(8-10-16)22-20(29)23-19(25)17-12-14(21)6-11-18(17)28-5-2/h6-13,24H,4-5H2,1-3H3,(H2,22,23,25,29)
InChIKeyBJSSJNOQXANIMR-UHFFFAOYSA-N
XLogP4.05
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
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

5-bromo-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17051179
5-bromo-2-ethoxy-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17353135
5-bromo-N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-2-ethoxybenzamide
CID 17353259
5-bromo-2-butoxy-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 17350442
5-bromo-2-ethoxy-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17171112
N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide
CID 17351042
N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-5-bromo-2-butoxybenzamide
CID 17350436
5-bromo-2-ethoxy-N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 17353131
N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-ethoxybenzamide
CID 17353124
5-bromo-2-(3-methylbutoxy)-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17350957
5-bromo-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357546
5-bromo-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]-2-ethoxybenzamide
CID 17231561

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-2-ethoxybenzamide?
The IUPAC name of 5-bromo-N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-2-ethoxybenzamide (CID 17160368) is 5-bromo-N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-2-ethoxybenzamide.
What is the SMILES notation for 5-bromo-N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-2-ethoxybenzamide?
The canonical SMILES for 5-bromo-N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-2-ethoxybenzamide is CCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)NC(C)CC)cc1.
What is the InChIKey of 5-bromo-N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-2-ethoxybenzamide?
The InChIKey is BJSSJNOQXANIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN3O4S2/c1-4-13(3)24-30(26,27)16-9-7-15(8-10-16)22-20(29)23-19(25)17-12-14(21)6-11-18(17)28-5-2/h6-13,24H,4-5H2,1-3H3,(H2,22,23,25,29).
What are the key properties of 5-bromo-N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-2-ethoxybenzamide?
5-bromo-N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-2-ethoxybenzamide has a molecular weight of 514.47 g/mol, XLogP of 4.05, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-2-ethoxybenzamide is sourced from PubChem (CID 17160368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).