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

C21H27N3O5S2 — CID 17139925

IUPAC3-(2-ethoxyethoxy)-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide
SMILESCCCNS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccc(OCCOCC)c2)cc1
InChIInChI=1S/C21H27N3O5S2/c1-3-12-22-31(26,27)19-10-8-17(9-11-19)23-21(30)24-20(25)16-6-5-7-18(15-16)29-14-13-28-4-2/h5-11,15,22H,3-4,12-14H2,1-2H3,(H2,23,24,25,30)
InChIKeyBERUDQXXRQMYGW-UHFFFAOYSA-N
MW465.60 g/mol
LogP2.92
Rot. Bonds11

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

3-(2-ethoxyethoxy)-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide (PubChem CID 17139925) has the molecular formula C21H27N3O5S2 and a molecular weight of 465.60 g/mol. Its IUPAC name is 3-(2-ethoxyethoxy)-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-(2-ethoxyethoxy)-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide
PubChem CID17139925
Molecular FormulaC21H27N3O5S2
Molecular Weight465.60 g/mol
Exact Mass465.14
IUPAC Name3-(2-ethoxyethoxy)-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide
SMILESCCCNS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccc(OCCOCC)c2)cc1
InChIInChI=1S/C21H27N3O5S2/c1-3-12-22-31(26,27)19-10-8-17(9-11-19)23-21(30)24-20(25)16-6-5-7-18(15-16)29-14-13-28-4-2/h5-11,15,22H,3-4,12-14H2,1-2H3,(H2,23,24,25,30)
InChIKeyBERUDQXXRQMYGW-UHFFFAOYSA-N
XLogP2.92
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 52.92
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-phenoxyethoxy)-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4955321
N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-3-(2-ethoxyethoxy)benzamide
CID 17160386
3-propan-2-yloxy-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17142715
3-(2-ethoxyethoxy)-N-[(4-methoxyphenyl)carbamothioyl]benzamide
CID 17139837
N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-(2-ethoxyethoxy)benzamide
CID 17139891
3-(2-ethoxyethoxy)-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170062
3-(2-ethoxyethoxy)-N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 17139814
N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-3-propoxybenzamide
CID 4960309
N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4957701
N-[(3,5-dichlorophenyl)carbamothioyl]-3-(2-ethoxyethoxy)benzamide
CID 17139843
N-butyl-3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17197307
3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 17219346

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyethoxy)-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-(2-ethoxyethoxy)-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide (CID 17139925) is 3-(2-ethoxyethoxy)-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-(2-ethoxyethoxy)-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-(2-ethoxyethoxy)-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide is CCCNS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccc(OCCOCC)c2)cc1.
What is the InChIKey of 3-(2-ethoxyethoxy)-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide?
The InChIKey is BERUDQXXRQMYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5S2/c1-3-12-22-31(26,27)19-10-8-17(9-11-19)23-21(30)24-20(25)16-6-5-7-18(15-16)29-14-13-28-4-2/h5-11,15,22H,3-4,12-14H2,1-2H3,(H2,23,24,25,30).
What are the key properties of 3-(2-ethoxyethoxy)-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide?
3-(2-ethoxyethoxy)-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide has a molecular weight of 465.60 g/mol, XLogP of 2.92, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyethoxy)-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17139925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).