N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide

C29H27N3O4S2 — CID 19628476

IUPACN-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
SMILESO=C(NC(=S)Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1)c1ccccc1OCCc1ccccc1
InChIInChI=1S/C29H27N3O4S2/c33-28(26-13-7-8-14-27(26)36-20-19-22-9-3-1-4-10-22)32-29(37)31-24-15-17-25(18-16-24)38(34,35)30-21-23-11-5-2-6-12-23/h1-18,30H,19-21H2,(H2,31,32,33,37)
InChIKeyKVDPGBHXGDMISI-UHFFFAOYSA-N
MW545.69 g/mol
LogP4.91
Rot. Bonds10

About N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide

N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide (PubChem CID 19628476) has the molecular formula C29H27N3O4S2 and a molecular weight of 545.69 g/mol. Its IUPAC name is N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide.

Molecular Properties

Compound NameN-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
PubChem CID19628476
Molecular FormulaC29H27N3O4S2
Molecular Weight545.69 g/mol
Exact Mass545.14
IUPAC NameN-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
SMILESO=C(NC(=S)Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1)c1ccccc1OCCc1ccccc1
InChIInChI=1S/C29H27N3O4S2/c33-28(26-13-7-8-14-27(26)36-20-19-22-9-3-1-4-10-22)32-29(37)31-24-15-17-25(18-16-24)38(34,35)30-21-23-11-5-2-6-12-23/h1-18,30H,19-21H2,(H2,31,32,33,37)
InChIKeyKVDPGBHXGDMISI-UHFFFAOYSA-N
XLogP4.91
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.69
LogP ≤ 54.91
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-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628447
2-(2-phenylethoxy)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 19628436
N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628345
N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-4-fluorobenzamide
CID 4929080
N-[[4-(diethylamino)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628362
N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953078
N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]-2-propoxybenzamide
CID 4948781
N-(4-anilinophenyl)-2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 19628505
N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 4954628
N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]acetamide
CID 4929109
5-bromo-2-(2-phenylethoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 17046599
1-[4-(benzylsulfamoyl)phenyl]-3-phenylthiourea
CID 4928890

Frequently Asked Questions

What is the IUPAC name of N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide?
The IUPAC name of N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide (CID 19628476) is N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide.
What is the SMILES notation for N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide?
The canonical SMILES for N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide is O=C(NC(=S)Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1)c1ccccc1OCCc1ccccc1.
What is the InChIKey of N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide?
The InChIKey is KVDPGBHXGDMISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O4S2/c33-28(26-13-7-8-14-27(26)36-20-19-22-9-3-1-4-10-22)32-29(37)31-24-15-17-25(18-16-24)38(34,35)30-21-23-11-5-2-6-12-23/h1-18,30H,19-21H2,(H2,31,32,33,37).
What are the key properties of N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide?
N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide has a molecular weight of 545.69 g/mol, XLogP of 4.91, 10 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]-2-(2-phenylethoxy)benzamide is sourced from PubChem (CID 19628476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).