4-(2-phenoxyethoxy)-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide

C25H27N3O5S2 — CID 4953067

IUPAC4-(2-phenoxyethoxy)-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
SMILESCC(C)NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(OCCOc3ccccc3)cc2)cc1
InChIInChI=1S/C25H27N3O5S2/c1-18(2)28-35(30,31)23-14-10-20(11-15-23)26-25(34)27-24(29)19-8-12-22(13-9-19)33-17-16-32-21-6-4-3-5-7-21/h3-15,18,28H,16-17H2,1-2H3,(H2,26,27,29,34)
InChIKeyIUJDRLAOODUMOS-UHFFFAOYSA-N
MW513.64 g/mol
LogP3.96
Rot. Bonds10

About 4-(2-phenoxyethoxy)-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide

4-(2-phenoxyethoxy)-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide (PubChem CID 4953067) has the molecular formula C25H27N3O5S2 and a molecular weight of 513.64 g/mol. Its IUPAC name is 4-(2-phenoxyethoxy)-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-(2-phenoxyethoxy)-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
PubChem CID4953067
Molecular FormulaC25H27N3O5S2
Molecular Weight513.64 g/mol
Exact Mass513.14
IUPAC Name4-(2-phenoxyethoxy)-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
SMILESCC(C)NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(OCCOc3ccccc3)cc2)cc1
InChIInChI=1S/C25H27N3O5S2/c1-18(2)28-35(30,31)23-14-10-20(11-15-23)26-25(34)27-24(29)19-8-12-22(13-9-19)33-17-16-32-21-6-4-3-5-7-21/h3-15,18,28H,16-17H2,1-2H3,(H2,26,27,29,34)
InChIKeyIUJDRLAOODUMOS-UHFFFAOYSA-N
XLogP3.96
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953046
4-(2-methoxyethoxy)-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide
CID 17353518
N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953011
N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-4-butoxybenzamide
CID 17160335
N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953078
N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17353780
4-butan-2-yloxy-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17141641
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953019
3-bromo-4-(2-methoxyethoxy)-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17356946
3-propan-2-yloxy-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17142700
N-[(4-iodophenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4952972
N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955325

Frequently Asked Questions

What is the IUPAC name of 4-(2-phenoxyethoxy)-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-(2-phenoxyethoxy)-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide (CID 4953067) is 4-(2-phenoxyethoxy)-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-(2-phenoxyethoxy)-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-(2-phenoxyethoxy)-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide is CC(C)NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(OCCOc3ccccc3)cc2)cc1.
What is the InChIKey of 4-(2-phenoxyethoxy)-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide?
The InChIKey is IUJDRLAOODUMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5S2/c1-18(2)28-35(30,31)23-14-10-20(11-15-23)26-25(34)27-24(29)19-8-12-22(13-9-19)33-17-16-32-21-6-4-3-5-7-21/h3-15,18,28H,16-17H2,1-2H3,(H2,26,27,29,34).
What are the key properties of 4-(2-phenoxyethoxy)-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide?
4-(2-phenoxyethoxy)-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide has a molecular weight of 513.64 g/mol, XLogP of 3.96, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenoxyethoxy)-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 4953067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).