3-(2-phenoxyethoxy)-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide

C25H27N3O5S2 — CID 4955321

IUPAC3-(2-phenoxyethoxy)-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide
SMILESCCCNS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccc(OCCOc3ccccc3)c2)cc1
InChIInChI=1S/C25H27N3O5S2/c1-2-15-26-35(30,31)23-13-11-20(12-14-23)27-25(34)28-24(29)19-7-6-10-22(18-19)33-17-16-32-21-8-4-3-5-9-21/h3-14,18,26H,2,15-17H2,1H3,(H2,27,28,29,34)
InChIKeyOFQYEVNLJZOZJV-UHFFFAOYSA-N
MW513.64 g/mol
LogP3.96
Rot. Bonds11

About 3-(2-phenoxyethoxy)-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide

3-(2-phenoxyethoxy)-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide (PubChem CID 4955321) has the molecular formula C25H27N3O5S2 and a molecular weight of 513.64 g/mol. Its IUPAC name is 3-(2-phenoxyethoxy)-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-(2-phenoxyethoxy)-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide
PubChem CID4955321
Molecular FormulaC25H27N3O5S2
Molecular Weight513.64 g/mol
Exact Mass513.14
IUPAC Name3-(2-phenoxyethoxy)-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide
SMILESCCCNS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccc(OCCOc3ccccc3)c2)cc1
InChIInChI=1S/C25H27N3O5S2/c1-2-15-26-35(30,31)23-13-11-20(12-14-23)27-25(34)28-24(29)19-7-6-10-22(18-19)33-17-16-32-21-8-4-3-5-9-21/h3-14,18,26H,2,15-17H2,1H3,(H2,27,28,29,34)
InChIKeyOFQYEVNLJZOZJV-UHFFFAOYSA-N
XLogP3.96
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
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

3-(2-ethoxyethoxy)-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17139925
3-propan-2-yloxy-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17142715
N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955325
N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4957701
N-[(4-heptoxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955369
N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-3-propoxybenzamide
CID 4960309
3-butoxy-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17340591
N-[(4-hydroxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955179
3-(2-phenoxyethoxy)-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
CID 4955200
N-[(4-benzamidophenyl)carbamothioyl]-3-butoxybenzamide
CID 17235751
N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]-3-propoxybenzamide
CID 17109659
3-(2-phenoxyethoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
CID 4955260

Frequently Asked Questions

What is the IUPAC name of 3-(2-phenoxyethoxy)-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-(2-phenoxyethoxy)-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide (CID 4955321) is 3-(2-phenoxyethoxy)-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-(2-phenoxyethoxy)-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-(2-phenoxyethoxy)-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide is CCCNS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccc(OCCOc3ccccc3)c2)cc1.
What is the InChIKey of 3-(2-phenoxyethoxy)-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide?
The InChIKey is OFQYEVNLJZOZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5S2/c1-2-15-26-35(30,31)23-13-11-20(12-14-23)27-25(34)28-24(29)19-7-6-10-22(18-19)33-17-16-32-21-8-4-3-5-9-21/h3-14,18,26H,2,15-17H2,1H3,(H2,27,28,29,34).
What are the key properties of 3-(2-phenoxyethoxy)-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide?
3-(2-phenoxyethoxy)-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide has a molecular weight of 513.64 g/mol, XLogP of 3.96, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenoxyethoxy)-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 4955321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).