N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-3-ethoxybenzamide

C23H23N3O4S2 — CID 4957701

IUPACN-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-3-ethoxybenzamide
SMILESCCOc1cccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)NCc3ccccc3)cc2)c1
InChIInChI=1S/C23H23N3O4S2/c1-2-30-20-10-6-9-18(15-20)22(27)26-23(31)25-19-11-13-21(14-12-19)32(28,29)24-16-17-7-4-3-5-8-17/h3-15,24H,2,16H2,1H3,(H2,25,26,27,31)
InChIKeyWPCHATOZOKBHRY-UHFFFAOYSA-N
MW469.59 g/mol
LogP3.69
Rot. Bonds8

About N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-3-ethoxybenzamide

N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-3-ethoxybenzamide (PubChem CID 4957701) has the molecular formula C23H23N3O4S2 and a molecular weight of 469.59 g/mol. Its IUPAC name is N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-3-ethoxybenzamide.

Molecular Properties

Compound NameN-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-3-ethoxybenzamide
PubChem CID4957701
Molecular FormulaC23H23N3O4S2
Molecular Weight469.59 g/mol
Exact Mass469.11
IUPAC NameN-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-3-ethoxybenzamide
SMILESCCOc1cccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)NCc3ccccc3)cc2)c1
InChIInChI=1S/C23H23N3O4S2/c1-2-30-20-10-6-9-18(15-20)22(27)26-23(31)25-19-11-13-21(14-12-19)32(28,29)24-16-17-7-4-3-5-8-17/h3-15,24H,2,16H2,1H3,(H2,25,26,27,31)
InChIKeyWPCHATOZOKBHRY-UHFFFAOYSA-N
XLogP3.69
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 53.69
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

3-(2-phenoxyethoxy)-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4955321
N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953078
3-ethoxy-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 4957757
3-(2-ethoxyethoxy)-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17139925
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4636534
3-ethoxy-N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 54783109
3-ethoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4957664
N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-3-propoxybenzamide
CID 4960309
N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-4-fluorobenzamide
CID 4929080
N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955325
N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-3,5-dinitrobenzamide
CID 4929027
N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]acetamide
CID 4929109

Frequently Asked Questions

What is the IUPAC name of N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-3-ethoxybenzamide?
The IUPAC name of N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-3-ethoxybenzamide (CID 4957701) is N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-3-ethoxybenzamide.
What is the SMILES notation for N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-3-ethoxybenzamide?
The canonical SMILES for N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-3-ethoxybenzamide is CCOc1cccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)NCc3ccccc3)cc2)c1.
What is the InChIKey of N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-3-ethoxybenzamide?
The InChIKey is WPCHATOZOKBHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S2/c1-2-30-20-10-6-9-18(15-20)22(27)26-23(31)25-19-11-13-21(14-12-19)32(28,29)24-16-17-7-4-3-5-8-17/h3-15,24H,2,16H2,1H3,(H2,25,26,27,31).
What are the key properties of N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-3-ethoxybenzamide?
N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-3-ethoxybenzamide has a molecular weight of 469.59 g/mol, XLogP of 3.69, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-3-ethoxybenzamide is sourced from PubChem (CID 4957701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).